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CHEMBRIDGE-ZINC01204003

 MMsINC code: MMs00687314
Type: Neutral
Formula: C17H11F3N4OS2
SMILES:   S1c2c(N(c3c1cccc3)C(=O)CSc1[nH]ncn1)cc(cc2)C(F)(F)F
InChI:   InChI=1/C17H11F3N4OS2/c18-17(19,20)10-5-6-14-12(7-10)24(11-3-1-2-4-13(11)27-14)15(25)8-26-16-21-9-22-23-16/h1-7,9H,8H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.428 g/mol  logS: -6.98142  SlogP: 5.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475627  Sterimol/B1: 2.50631  Sterimol/B2: 3.56696  Sterimol/B3: 4.36189
  Sterimol/B4: 7.60931  Sterimol/L: 15.4381 
 
 Surface and Volume Properties
  Accessible surface: 574.546  Positive charged surface: 255.881  Negative charged surface: 318.665  Volume: 317.5
  Hydrophobic surface: 264.192  Hydrophilic surface: 310.354
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.