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ENAMINE-ZINC06589843

 MMsINC code: MMs01680948
Type: Neutral
Formula: C18H17N5O2S2
SMILES:   s1c(cc(C(=O)N)c1NC(=O)CSc1nncn1CC=C)-c1ccccc1
InChI:   InChI=1/C18H17N5O2S2/c1-2-8-23-11-20-22-18(23)26-10-15(24)21-17-13(16(19)25)9-14(27-17)12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2,(H2,19,25)(H,21,24)

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Potential Energy
Epot(MMFF94)=69.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.499 g/mol  logS: -6.6055  SlogP: 3.2887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127318  Sterimol/B1: 2.45574  Sterimol/B2: 3.36558  Sterimol/B3: 3.81599
  Sterimol/B4: 8.92073  Sterimol/L: 19.558 
 
 Surface and Volume Properties
  Accessible surface: 661.939  Positive charged surface: 365.021  Negative charged surface: 296.918  Volume: 355.5
  Hydrophobic surface: 399.348  Hydrophilic surface: 262.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.