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ENAMINE-ZINC03343233

 MMsINC code: MMs01384450
Type: Neutral
Formula: C24H24ClN3O8S2
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1C(OC(C(=O)Nc1ccc(S(=O)(=O
)N)cc1)C)=O
InChI:   InChI=1/C24H24ClN3O8S2/c1-3-35-18-8-4-17(5-9-18)28-38(33,34)20-12-13-22(25)21(14-20)24(30)36-15(2)23(29)27-16-6-10-19(11-7-16)37(26,31)32/h4-15,28H,3H2,1-2H3,(H,27,29)(H2,26,31,32)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.054 g/mol  logS: -7.09058  SlogP: 3.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046408  Sterimol/B1: 3.25277  Sterimol/B2: 5.37732  Sterimol/B3: 5.56336
  Sterimol/B4: 5.96771  Sterimol/L: 25.2561 
 
 Surface and Volume Properties
  Accessible surface: 853.716  Positive charged surface: 448.649  Negative charged surface: 405.068  Volume: 478.75
  Hydrophobic surface: 535.362  Hydrophilic surface: 318.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01384451
ENAMINE-ZINC03343233