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COMGENEX-ZINC06775939

 MMsINC code: MMs01208139
Type: Neutral
Formula: C19H20FN3O2S
SMILES:   s1cccc1C(=O)N(C(CC)C)CCc1onc(n1)-c1ccc(F)cc1
InChI:   InChI=1/C19H20FN3O2S/c1-3-13(2)23(19(24)16-5-4-12-26-16)11-10-17-21-18(22-25-17)14-6-8-15(20)9-7-14/h4-9,12-13H,3,10-11H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=130.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.452 g/mol  logS: -6.01108  SlogP: 4.42057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646941  Sterimol/B1: 2.40094  Sterimol/B2: 2.75143  Sterimol/B3: 6.08576
  Sterimol/B4: 8.57538  Sterimol/L: 16.5275 
 
 Surface and Volume Properties
  Accessible surface: 609.451  Positive charged surface: 335.955  Negative charged surface: 273.496  Volume: 340.5
  Hydrophobic surface: 504.676  Hydrophilic surface: 104.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.