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ENAMINE-ZINC04601793

 MMsINC code: MMs01550423
Type: Neutral
Formula: C20H24N6O2S
SMILES:   S(CC(=O)N(CC(=O)NC(C)C)CC)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C20H24N6O2S/c1-4-25(11-17(27)24-14(2)3)18(28)12-29-20-16-10-23-26(19(16)21-13-22-20)15-8-6-5-7-9-15/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=95.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.518 g/mol  logS: -5.60627  SlogP: 2.2807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400333  Sterimol/B1: 2.40527  Sterimol/B2: 2.64973  Sterimol/B3: 4.9497
  Sterimol/B4: 7.87049  Sterimol/L: 22.2571 
 
 Surface and Volume Properties
  Accessible surface: 715.487  Positive charged surface: 466.041  Negative charged surface: 244.234  Volume: 391.75
  Hydrophobic surface: 493.984  Hydrophilic surface: 221.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.