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OTAVA-ZINC00038239

 MMsINC code: MMs02553511
Type: Neutral
Formula: C16H12F3N3S
SMILES:   s1c2CCCc2c2c1ncnc2Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C16H12F3N3S/c17-16(18,19)9-3-1-4-10(7-9)22-14-13-11-5-2-6-12(11)23-15(13)21-8-20-14/h1,3-4,7-8H,2,5-6H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.353 g/mol  logS: -6.11439  SlogP: 5.25384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507606  Sterimol/B1: 2.12643  Sterimol/B2: 2.40692  Sterimol/B3: 4.53583
  Sterimol/B4: 7.52827  Sterimol/L: 14.8196 
 
 Surface and Volume Properties
  Accessible surface: 515.409  Positive charged surface: 263.316  Negative charged surface: 246.293  Volume: 276.75
  Hydrophobic surface: 347.85  Hydrophilic surface: 167.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.