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ENAMINE-ZINC04985389

 MMsINC code: MMs01572347
Type: Neutral
Formula: C20H22N4O2S
SMILES:   S(C(C(=O)NCc1occc1)C)c1nnc(n1Cc1ccccc1)C1CC1
InChI:   InChI=1/C20H22N4O2S/c1-14(19(25)21-12-17-8-5-11-26-17)27-20-23-22-18(16-9-10-16)24(20)13-15-6-3-2-4-7-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,21,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=66.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -5.58147  SlogP: 4.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673593  Sterimol/B1: 2.87502  Sterimol/B2: 3.06745  Sterimol/B3: 5.11364
  Sterimol/B4: 8.67881  Sterimol/L: 18.0137 
 
 Surface and Volume Properties
  Accessible surface: 675.224  Positive charged surface: 379.858  Negative charged surface: 295.365  Volume: 368.875
  Hydrophobic surface: 496.954  Hydrophilic surface: 178.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.