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ASINEX-ZINC01381609

 MMsINC code: MMs00253338
Type: Neutral
Formula: C19H18N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccccc1)NC(=O)c1ccccc1C
InChI:   InChI=1/C19H18N4O2S2/c1-13-7-5-6-10-15(13)17(25)21-18-22-23-19(27-18)26-12-16(24)20-11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,20,24)(H,21,22,25)

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Potential Energy
Epot(MMFF94)=82.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.511 g/mol  logS: -7.33061  SlogP: 3.77372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162689  Sterimol/B1: 2.31285  Sterimol/B2: 3.51469  Sterimol/B3: 3.80824
  Sterimol/B4: 7.78027  Sterimol/L: 22.2599 
 
 Surface and Volume Properties
  Accessible surface: 688.697  Positive charged surface: 361.382  Negative charged surface: 327.314  Volume: 358.75
  Hydrophobic surface: 519.227  Hydrophilic surface: 169.47
 
 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.