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ASINEX-ZINC00784784

 MMsINC code: MMs00163330
Type: Neutral
Formula: C19H18N4O2S
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)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=80.5717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -5.24936  SlogP: 3.89721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296995  Sterimol/B1: 2.79487  Sterimol/B2: 4.27163  Sterimol/B3: 6.40677
  Sterimol/B4: 7.8198  Sterimol/L: 13.0271 
 
 Surface and Volume Properties
  Accessible surface: 549.524  Positive charged surface: 323.982  Negative charged surface: 219.245  Volume: 335.125
  Hydrophobic surface: 361.818  Hydrophilic surface: 187.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00163331
ASINEX-ZINC00784784