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ENAMINE-ZINC03433987

 MMsINC code: MMs01439315
Type: Neutral
Formula: C21H23ClN2O6S
SMILES:   Clc1cc(NC(=O)C(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C)c(OC)cc1
InChI:   InChI=1/C21H23ClN2O6S/c1-14(20(25)23-18-13-16(22)7-10-19(18)29-2)30-21(26)15-5-8-17(9-6-15)31(27,28)24-11-3-4-12-24/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.942 g/mol  logS: -5.34086  SlogP: 3.3171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330272  Sterimol/B1: 2.3669  Sterimol/B2: 4.05756  Sterimol/B3: 4.16598
  Sterimol/B4: 9.50909  Sterimol/L: 20.1389 
 
 Surface and Volume Properties
  Accessible surface: 751.151  Positive charged surface: 442.659  Negative charged surface: 308.492  Volume: 405.75
  Hydrophobic surface: 601.303  Hydrophilic surface: 149.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.