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ENAMINE-ZINC03477362

 MMsINC code: MMs01464104
Type: Neutral
Formula: C19H20N4OS2
SMILES:   s1c(nnc1SCC(=O)NC(C)c1ccccc1)NCc1ccccc1
InChI:   InChI=1/C19H20N4OS2/c1-14(16-10-6-3-7-11-16)21-17(24)13-25-19-23-22-18(26-19)20-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,20,22)(H,21,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=54.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -6.77827  SlogP: 4.4816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253739  Sterimol/B1: 2.34481  Sterimol/B2: 2.57325  Sterimol/B3: 4.28729
  Sterimol/B4: 6.71744  Sterimol/L: 22.8815 
 
 Surface and Volume Properties
  Accessible surface: 694.771  Positive charged surface: 369.933  Negative charged surface: 324.838  Volume: 361.375
  Hydrophobic surface: 526.183  Hydrophilic surface: 168.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.