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ENAMINE-ZINC03557865

 MMsINC code: MMs01507502
Type: Neutral
Formula: C19H19N5O2S2
SMILES:   s1c(nnc1SC(C(=O)NC(=O)NC)c1ccccc1)Nc1ccc(cc1)C
InChI:   InChI=1/C19H19N5O2S2/c1-12-8-10-14(11-9-12)21-18-23-24-19(28-18)27-15(13-6-4-3-5-7-13)16(25)22-17(26)20-2/h3-11,15H,1-2H3,(H,21,23)(H2,20,22,25,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=63.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.526 g/mol  logS: -7.20947  SlogP: 3.97462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792407  Sterimol/B1: 2.45677  Sterimol/B2: 4.11733  Sterimol/B3: 6.42803
  Sterimol/B4: 6.59709  Sterimol/L: 19.7696 
 
 Surface and Volume Properties
  Accessible surface: 690.918  Positive charged surface: 406.002  Negative charged surface: 284.916  Volume: 372.5
  Hydrophobic surface: 515.188  Hydrophilic surface: 175.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.