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COMGENEX-ZINC06711211

 MMsINC code: MMs01191302
Type: Neutral
Formula: C21H24FN3O2S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCc2ccncc2)C1c1ccc(F)cc1
InChI:   InChI=1/C21H24FN3O2S/c1-14(2)11-18(20(27)24-12-15-7-9-23-10-8-15)25-19(26)13-28-21(25)16-3-5-17(22)6-4-16/h3-10,14,18,21H,11-13H2,1-2H3,(H,24,27)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -4.9832  SlogP: 3.8877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294764  Sterimol/B1: 4.02088  Sterimol/B2: 4.04629  Sterimol/B3: 6.06302
  Sterimol/B4: 7.54482  Sterimol/L: 14.5332 
 
 Surface and Volume Properties
  Accessible surface: 638.441  Positive charged surface: 401.973  Negative charged surface: 236.468  Volume: 377.75
  Hydrophobic surface: 498.164  Hydrophilic surface: 140.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.