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ENAMINE-ZINC06273099

 MMsINC code: MMs01660431
Type: Neutral
Formula: C15H19ClF3N3S
SMILES:   Clc1ccc(cc1NC(=S)NN=C(CCC)CCC)C(F)(F)F
InChI:   InChI=1/C15H19ClF3N3S/c1-3-5-11(6-4-2)21-22-14(23)20-13-9-10(15(17,18)19)7-8-12(13)16/h7-9H,3-6H2,1-2H3,(H2,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.851 g/mol  logS: -6.24084  SlogP: 5.9129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389789  Sterimol/B1: 2.28366  Sterimol/B2: 3.22565  Sterimol/B3: 3.67676
  Sterimol/B4: 8.80384  Sterimol/L: 15.8597 
 
 Surface and Volume Properties
  Accessible surface: 611.118  Positive charged surface: 283.768  Negative charged surface: 327.35  Volume: 318.25
  Hydrophobic surface: 384.653  Hydrophilic surface: 226.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.