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ASINEX-ZINC00784785

 MMsINC code: MMs00163333
Type: Ionized
Formula: C19H17N4O2S-
SMILES:   s1c2ncnc(NC(Cc3c4c([nH]c3)cccc4)C(=O)[O-])c2c(C)c1C
InChI:   InChI=1/C19H18N4O2S/c1-10-11(2)26-18-16(10)17(21-9-22-18)23-15(19(24)25)7-12-8-20-14-6-4-3-5-13(12)14/h3-6,8-9,15,20H,7H2,1-2H3,(H,24,25)(H,21,22,23)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.437 g/mol  logS: -5.50981  SlogP: 2.56251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751687  Sterimol/B1: 3.64749  Sterimol/B2: 3.66761  Sterimol/B3: 4.45036
  Sterimol/B4: 6.09367  Sterimol/L: 16.4052 
 
 Surface and Volume Properties
  Accessible surface: 577.855  Positive charged surface: 320.429  Negative charged surface: 248.798  Volume: 335.875
  Hydrophobic surface: 410.462  Hydrophilic surface: 167.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00163332
ASINEX-ZINC00784785