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PUBCHEM-ZINC06023286

 MMsINC code: MMs03498526
Type: Neutral
Formula: C21H15ClN4O5S3
SMILES:   Clc1ccc(cc1)\C=C/1\SC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc
2)C\1=O
InChI:   InChI=1/C21H15ClN4O5S3/c22-14-3-1-13(2-4-14)11-17-19(28)26(21(29)33-17)12-18(27)24-15-5-7-16(8-6-15)34(30,31)25-20-23-9-10-32-20/h1-11H,12H2,(H,23,25)(H,24,27)/b17-11+

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Potential Energy
Epot(MMFF94)=75.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.025 g/mol  logS: -6.8486  SlogP: 4.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815221  Sterimol/B1: 3.56523  Sterimol/B2: 5.82366  Sterimol/B3: 6.13453
  Sterimol/B4: 6.4566  Sterimol/L: 20.0403 
 
 Surface and Volume Properties
  Accessible surface: 747.889  Positive charged surface: 341.389  Negative charged surface: 406.5  Volume: 422.625
  Hydrophobic surface: 488.303  Hydrophilic surface: 259.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.