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PUBCHEM-ZINC06121954

 MMsINC code: MMs03548892
Type: Neutral
Formula: C18H16ClN3O3S2
SMILES:   Clc1ccc(cc1)CSC=1NC(NS(=O)(=O)c2ccc(cc2)C)=CC(=O)N=1
InChI:   InChI=1/C18H16ClN3O3S2/c1-12-2-8-15(9-3-12)27(24,25)22-16-10-17(23)21-18(20-16)26-11-13-4-6-14(19)7-5-13/h2-10H,11H2,1H3,(H2,20,21,22,23)

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Potential Energy
Epot(MMFF94)=30.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.929 g/mol  logS: -6.67763  SlogP: 3.45372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620111  Sterimol/B1: 2.03498  Sterimol/B2: 3.83855  Sterimol/B3: 4.5624
  Sterimol/B4: 8.07764  Sterimol/L: 19.5931 
 
 Surface and Volume Properties
  Accessible surface: 651.609  Positive charged surface: 299.237  Negative charged surface: 352.372  Volume: 354.375
  Hydrophobic surface: 439.251  Hydrophilic surface: 212.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.