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COMGENEX-ZINC06764802

 MMsINC code: MMs01200251
Type: Neutral
Formula: C20H24N4OS
SMILES:   S(Cc1cc(ccc1)C(=O)NC1CC1)c1nc(cc(n1)N1CCCC1)C
InChI:   InChI=1/C20H24N4OS/c1-14-11-18(24-9-2-3-10-24)23-20(21-14)26-13-15-5-4-6-16(12-15)19(25)22-17-7-8-17/h4-6,11-12,17H,2-3,7-10,13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=90.7664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.505 g/mol  logS: -5.48173  SlogP: 3.83612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591373  Sterimol/B1: 2.19208  Sterimol/B2: 2.54122  Sterimol/B3: 6.28379
  Sterimol/B4: 8.65843  Sterimol/L: 19.8489 
 
 Surface and Volume Properties
  Accessible surface: 686.43  Positive charged surface: 455.618  Negative charged surface: 230.811  Volume: 364.125
  Hydrophobic surface: 520.505  Hydrophilic surface: 165.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.