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PUBCHEM-ZINC02467749

 MMsINC code: MMs02888520
Type: Neutral
Formula: C20H16ClN3O4S
SMILES:   Clc1cc2N(CC(=O)NCc3occc3)C(=O)N(Cc3sccc3)C(=O)c2cc1
InChI:   InChI=1/C20H16ClN3O4S/c21-13-5-6-16-17(9-13)23(12-18(25)22-10-14-3-1-7-28-14)20(27)24(19(16)26)11-15-4-2-8-29-15/h1-9H,10-12H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=45.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.884 g/mol  logS: -5.72682  SlogP: 4.4261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616363  Sterimol/B1: 3.05299  Sterimol/B2: 4.33933  Sterimol/B3: 4.4762
  Sterimol/B4: 8.13563  Sterimol/L: 18.3005 
 
 Surface and Volume Properties
  Accessible surface: 673.317  Positive charged surface: 314.379  Negative charged surface: 358.938  Volume: 368.125
  Hydrophobic surface: 555.294  Hydrophilic surface: 118.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.