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IBS-ZINC01793519

 MMsINC code: MMs01775197
Type: Neutral
Formula: C18H14ClNO4S3
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C/1\SC(=S)N(C\1=O)C1CCS(=O)(=O)C1
InChI:   InChI=1/C18H14ClNO4S3/c19-14-4-2-1-3-13(14)15-6-5-12(24-15)9-16-17(21)20(18(25)26-16)11-7-8-27(22,23)10-11/h1-6,9,11H,7-8,10H2/b16-9+/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=100.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.964 g/mol  logS: -7.58077  SlogP: 3.9883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869701  Sterimol/B1: 2.8376  Sterimol/B2: 3.33798  Sterimol/B3: 5.31414
  Sterimol/B4: 8.26533  Sterimol/L: 14.6788 
 
 Surface and Volume Properties
  Accessible surface: 613.604  Positive charged surface: 257.936  Negative charged surface: 355.668  Volume: 352.75
  Hydrophobic surface: 434.801  Hydrophilic surface: 178.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.