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COMGENEX-ZINC04345982

MMsINC code: MMs01131462

Type: Neutral
Formula: C19H17ClFN3S
SMILES:   Clc1cccc(F)c1CSc1nnc(n1CC=C)-c1cc(ccc1)C
InChI:   InChI=1/C19H17ClFN3S/c1-3-10-24-18(14-7-4-6-13(2)11-14)22-23-19(24)25-12-15-16(20)8-5-9-17(15)21/h3-9,11H,1,10,12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.883 g/mol  logS: -7.95351  SlogP: 6.05712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409235  Sterimol/B1: 2.2719  Sterimol/B2: 3.64174  Sterimol/B3: 4.44303
  Sterimol/B4: 8.1505  Sterimol/L: 18.5857 
 
 Surface and Volume Properties
  Accessible surface: 619.577  Positive charged surface: 304.737  Negative charged surface: 314.839  Volume: 340.625
  Hydrophobic surface: 507.484  Hydrophilic surface: 112.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.