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PUBCHEM-ZINC03035917

 MMsINC code: MMs02983834
Type: Neutral
Formula: C17H12ClNO4S2
SMILES:   Clc1cc(ccc1C)-c1oc(cc1)\C=C/1\SC(=S)N(CC(O)=O)C\1=O
InChI:   InChI=1/C17H12ClNO4S2/c1-9-2-3-10(6-12(9)18)13-5-4-11(23-13)7-14-16(22)19(8-15(20)21)17(24)25-14/h2-7H,8H2,1H3,(H,20,21)/b14-7+

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Potential Energy
Epot(MMFF94)=62.6784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.871 g/mol  logS: -7.2753  SlogP: 4.19422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240477  Sterimol/B1: 2.81351  Sterimol/B2: 3.41088  Sterimol/B3: 3.62812
  Sterimol/B4: 8.42469  Sterimol/L: 16.9038 
 
 Surface and Volume Properties
  Accessible surface: 591.015  Positive charged surface: 247.699  Negative charged surface: 343.316  Volume: 327.5
  Hydrophobic surface: 371.938  Hydrophilic surface: 219.077
 
 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


MMs02983835
PUBCHEM-ZINC03035917