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ASINEX-ZINC00801423

 MMsINC code: MMs00170364
Type: Neutral
Formula: C19H18N4O2S2
SMILES:   s1c(nnc1SCC(=O)NC(c1ccccc1)c1ccccc1)NC(=O)C
InChI:   InChI=1/C19H18N4O2S2/c1-13(24)20-18-22-23-19(27-18)26-12-16(25)21-17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17H,12H2,1H3,(H,21,25)(H,20,22,24)

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Potential Energy
Epot(MMFF94)=72.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.511 g/mol  logS: -6.86405  SlogP: 3.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588693  Sterimol/B1: 3.65503  Sterimol/B2: 4.71009  Sterimol/B3: 5.14472
  Sterimol/B4: 6.43194  Sterimol/L: 19.1445 
 
 Surface and Volume Properties
  Accessible surface: 678.826  Positive charged surface: 344.258  Negative charged surface: 334.568  Volume: 360.875
  Hydrophobic surface: 499.411  Hydrophilic surface: 179.415
 
 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.