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PUBCHEM-ZINC02562095

 MMsINC code: MMs02901461
Type: Neutral
Formula: C20H13ClF3N3O2S2
SMILES:   Clc1cc(cnc1Sc1ccc(NC(=S)Nc2cc3OCOc3cc2)cc1)C(F)(F)F
InChI:   InChI=1/C20H13ClF3N3O2S2/c21-15-7-11(20(22,23)24)9-25-18(15)31-14-4-1-12(2-5-14)26-19(30)27-13-3-6-16-17(8-13)29-10-28-16/h1-9H,10H2,(H2,26,27,30)

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Potential Energy
Epot(MMFF94)=168.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.922 g/mol  logS: -8.11301  SlogP: 6.7541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421532  Sterimol/B1: 2.47849  Sterimol/B2: 3.24741  Sterimol/B3: 5.59425
  Sterimol/B4: 5.70494  Sterimol/L: 21.9562 
 
 Surface and Volume Properties
  Accessible surface: 695.117  Positive charged surface: 328.435  Negative charged surface: 366.682  Volume: 379.375
  Hydrophobic surface: 420.235  Hydrophilic surface: 274.882
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.