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PUBCHEM-ZINC01285142

 MMsINC code: MMs02794330
Type: Neutral
Formula: C18H16ClN3O3S2
SMILES:   Clc1cc(ccc1)CCC(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C18H16ClN3O3S2/c19-14-3-1-2-13(12-14)4-9-17(23)21-15-5-7-16(8-6-15)27(24,25)22-18-20-10-11-26-18/h1-3,5-8,10-12H,4,9H2,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=56.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.929 g/mol  logS: -5.16576  SlogP: 4.16857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481831  Sterimol/B1: 2.43599  Sterimol/B2: 4.26579  Sterimol/B3: 5.86946
  Sterimol/B4: 5.8878  Sterimol/L: 19.5226 
 
 Surface and Volume Properties
  Accessible surface: 650.158  Positive charged surface: 324.562  Negative charged surface: 325.596  Volume: 349.875
  Hydrophobic surface: 495.115  Hydrophilic surface: 155.043
 
 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.