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ENAMINE-ZINC03390505

 MMsINC code: MMs01413213
Type: Neutral
Formula: C21H18ClN3O7S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccccc2C(OCC(=O)NC(=O)NCc2occc2)=O)cc1
InChI:   InChI=1/C21H18ClN3O7S/c22-14-7-9-16(10-8-14)33(29,30)25-18-6-2-1-5-17(18)20(27)32-13-19(26)24-21(28)23-12-15-4-3-11-31-15/h1-11,25H,12-13H2,(H2,23,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.908 g/mol  logS: -6.08331  SlogP: 3.183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055082  Sterimol/B1: 2.1905  Sterimol/B2: 3.97061  Sterimol/B3: 6.15304
  Sterimol/B4: 9.22722  Sterimol/L: 20.3199 
 
 Surface and Volume Properties
  Accessible surface: 757.068  Positive charged surface: 369.663  Negative charged surface: 387.405  Volume: 408.125
  Hydrophobic surface: 535.357  Hydrophilic surface: 221.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.