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CHEMDIV-ZINC03911499

 MMsINC code: MMs00920889
Type: Neutral
Formula: C20H17N3O2S
SMILES:   s1cc(cc1)-c1nc2n(C=CC=C2C)c1Nc1cc2OCCOc2cc1
InChI:   InChI=1/C20H17N3O2S/c1-13-3-2-7-23-19(13)22-18(14-6-10-26-12-14)20(23)21-15-4-5-16-17(11-15)25-9-8-24-16/h2-7,10-12,21H,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -4.86278  SlogP: 5.014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660149  Sterimol/B1: 2.96581  Sterimol/B2: 3.78025  Sterimol/B3: 4.26786
  Sterimol/B4: 9.05671  Sterimol/L: 15.6043 
 
 Surface and Volume Properties
  Accessible surface: 604.397  Positive charged surface: 349.067  Negative charged surface: 251.389  Volume: 336.25
  Hydrophobic surface: 556.185  Hydrophilic surface: 48.212
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.