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COMGENEX-ZINC06689975

 MMsINC code: MMs01185181
Type: Neutral
Formula: C19H17ClFN3OS
SMILES:   Clc1cccc(F)c1Cn1ccnc1CN(C(=O)c1sccc1)C1CC1
InChI:   InChI=1/C19H17ClFN3OS/c20-15-3-1-4-16(21)14(15)11-23-9-8-22-18(23)12-24(13-6-7-13)19(25)17-5-2-10-26-17/h1-5,8-10,13H,6-7,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.882 g/mol  logS: -4.67919  SlogP: 5.123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187619  Sterimol/B1: 3.05004  Sterimol/B2: 5.22307  Sterimol/B3: 5.72345
  Sterimol/B4: 5.7314  Sterimol/L: 14.6937 
 
 Surface and Volume Properties
  Accessible surface: 555.2  Positive charged surface: 302.497  Negative charged surface: 252.704  Volume: 337.625
  Hydrophobic surface: 466.849  Hydrophilic surface: 88.351
 
 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.