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ENAMINE-ZINC03557931

 MMsINC code: MMs01507539
Type: Neutral
Formula: C19H19N5O2S2
SMILES:   s1c(nnc1SC(C(=O)NC(=O)NC)c1ccccc1)NCc1ccccc1
InChI:   InChI=1/C19H19N5O2S2/c1-20-17(26)22-16(25)15(14-10-6-3-7-11-14)27-19-24-23-18(28-19)21-12-13-8-4-2-5-9-13/h2-11,15H,12H2,1H3,(H,21,23)(H2,20,22,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.526 g/mol  logS: -6.67959  SlogP: 3.8011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381145  Sterimol/B1: 2.46955  Sterimol/B2: 3.46249  Sterimol/B3: 4.78965
  Sterimol/B4: 7.70474  Sterimol/L: 21.9882 
 
 Surface and Volume Properties
  Accessible surface: 706.87  Positive charged surface: 412.88  Negative charged surface: 293.99  Volume: 373.75
  Hydrophobic surface: 522.663  Hydrophilic surface: 184.207
 
 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.