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OTAVA-ZINC03639861

 MMsINC code: MMs02582007
Type: Neutral
Formula: C17H12ClNO4S2
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C/1\SC(=S)N(CCC(O)=O)C\1=O
InChI:   InChI=1/C17H12ClNO4S2/c18-11-3-1-2-10(8-11)13-5-4-12(23-13)9-14-16(22)19(17(24)25-14)7-6-15(20)21/h1-5,8-9H,6-7H2,(H,20,21)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.871 g/mol  logS: -6.99675  SlogP: 4.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025869  Sterimol/B1: 2.8557  Sterimol/B2: 2.90376  Sterimol/B3: 3.07705
  Sterimol/B4: 8.69217  Sterimol/L: 16.4792 
 
 Surface and Volume Properties
  Accessible surface: 598.858  Positive charged surface: 243.158  Negative charged surface: 355.7  Volume: 326
  Hydrophobic surface: 373.891  Hydrophilic surface: 224.967
 
 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


MMs02582008
OTAVA-ZINC03639861