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ENAMINE-ZINC03391677

 MMsINC code: MMs01413846
Type: Neutral
Formula: C19H26N4OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)NCCC=2CCCCC=2)C)n1CC
InChI:   InChI=1/C19H26N4OS2/c1-3-23-17(16-10-7-13-25-16)21-22-19(23)26-14(2)18(24)20-12-11-15-8-5-4-6-9-15/h7-8,10,13-14H,3-6,9,11-12H2,1-2H3,(H,20,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=51.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.576 g/mol  logS: -6.60308  SlogP: 4.7802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279798  Sterimol/B1: 2.41112  Sterimol/B2: 3.53016  Sterimol/B3: 3.5452
  Sterimol/B4: 6.86114  Sterimol/L: 22.4822 
 
 Surface and Volume Properties
  Accessible surface: 683.226  Positive charged surface: 437.64  Negative charged surface: 245.585  Volume: 374.75
  Hydrophobic surface: 537.126  Hydrophilic surface: 146.1
 
 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.