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ENAMINE-ZINC03332012

 MMsINC code: MMs01377346
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(CCC2)c(C(=O)N)c1NC(=O)c1c(n(nc1C)Cc1ccccc1)C
InChI:   InChI=1/C21H22N4O2S/c1-12-17(13(2)25(24-12)11-14-7-4-3-5-8-14)20(27)23-21-18(19(22)26)15-9-6-10-16(15)28-21/h3-5,7-8H,6,9-11H2,1-2H3,(H2,22,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=109.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.87032  SlogP: 3.71598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974168  Sterimol/B1: 2.14763  Sterimol/B2: 2.31599  Sterimol/B3: 6.90248
  Sterimol/B4: 7.39423  Sterimol/L: 18.6826 
 
 Surface and Volume Properties
  Accessible surface: 672.621  Positive charged surface: 417.623  Negative charged surface: 254.997  Volume: 369.625
  Hydrophobic surface: 526.033  Hydrophilic surface: 146.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.