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CHEMBRIDGE-ZINC02877079

 MMsINC code: MMs00732262
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1c2ncnc(NCCc3cc(OC)c(OC)cc3)c2cc1C
InChI:   InChI=1/C17H19N3O2S/c1-11-8-13-16(19-10-20-17(13)23-11)18-7-6-12-4-5-14(21-2)15(9-12)22-3/h4-5,8-10H,6-7H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.90391  SlogP: 3.67149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954719  Sterimol/B1: 2.12842  Sterimol/B2: 4.53635  Sterimol/B3: 4.77383
  Sterimol/B4: 6.97268  Sterimol/L: 18.5372 
 
 Surface and Volume Properties
  Accessible surface: 604.134  Positive charged surface: 423.807  Negative charged surface: 174.46  Volume: 314.25
  Hydrophobic surface: 496.939  Hydrophilic surface: 107.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.