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CHEMBRIDGE-ZINC04694630

 MMsINC code: MMs00777377
Type: Neutral
Formula: C12H10ClNO4S2
SMILES:   Clc1sc(cc1)\C=C\1/SC(=O)N(CC(OCC)=O)C/1=O
InChI:   InChI=1/C12H10ClNO4S2/c1-2-18-10(15)6-14-11(16)8(20-12(14)17)5-7-3-4-9(13)19-7/h3-5H,2,6H2,1H3/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.8 g/mol  logS: -4.57227  SlogP: 3.0009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454113  Sterimol/B1: 3.0476  Sterimol/B2: 3.26343  Sterimol/B3: 4.82597
  Sterimol/B4: 7.01959  Sterimol/L: 14.5107 
 
 Surface and Volume Properties
  Accessible surface: 528.143  Positive charged surface: 240.204  Negative charged surface: 287.939  Volume: 264.25
  Hydrophobic surface: 359.626  Hydrophilic surface: 168.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.