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ASINEX-ZINC00413665

 MMsINC code: MMs00130171
Type: Neutral
Formula: C19H15N3O2S
SMILES:   s1cccc1-c1nc2n(C=CC=C2)c1NCc1cc2OCOc2cc1
InChI:   InChI=1/C19H15N3O2S/c1-2-8-22-17(5-1)21-18(16-4-3-9-25-16)19(22)20-11-13-6-7-14-15(10-13)24-12-23-14/h1-10,20H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -4.46417  SlogP: 4.7163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703335  Sterimol/B1: 2.54425  Sterimol/B2: 3.36162  Sterimol/B3: 4.20838
  Sterimol/B4: 10.7821  Sterimol/L: 15.4088 
 
 Surface and Volume Properties
  Accessible surface: 587.78  Positive charged surface: 316.136  Negative charged surface: 271.644  Volume: 318.125
  Hydrophobic surface: 504.282  Hydrophilic surface: 83.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.