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NCID-ZINC01768412

 MMsINC code: MMs02370539
Type: Neutral
Formula: C19H12ClN3O4S2
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C19H12ClN3O4S2/c20-15-16(18(25)14-4-2-1-3-13(14)17(15)24)22-11-5-7-12(8-6-11)29(26,27)23-19-21-9-10-28-19/h1-10,22H,(H,21,23)

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Potential Energy
Epot(MMFF94)=93.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.907 g/mol  logS: -6.26975  SlogP: 3.9943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143021  Sterimol/B1: 2.47057  Sterimol/B2: 5.21798  Sterimol/B3: 5.89754
  Sterimol/B4: 7.69044  Sterimol/L: 16.0634 
 
 Surface and Volume Properties
  Accessible surface: 632.562  Positive charged surface: 273.218  Negative charged surface: 359.344  Volume: 355.875
  Hydrophobic surface: 461.458  Hydrophilic surface: 171.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.