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PUBCHEM-ZINC06622470

 MMsINC code: MMs03826391
Type: Neutral
Formula: C15H15N3O2S
SMILES:   s1cccc1C(=O)Cc1c2nc([nH]c2ccc1)NCCO
InChI:   InChI=1/C15H15N3O2S/c19-7-6-16-15-17-11-4-1-3-10(14(11)18-15)9-12(20)13-5-2-8-21-13/h1-5,8,19H,6-7,9H2,(H2,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -3.94119  SlogP: 2.45397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555328  Sterimol/B1: 2.53079  Sterimol/B2: 3.57509  Sterimol/B3: 3.68627
  Sterimol/B4: 8.63314  Sterimol/L: 15.4331 
 
 Surface and Volume Properties
  Accessible surface: 553.439  Positive charged surface: 331.773  Negative charged surface: 221.666  Volume: 276.25
  Hydrophobic surface: 405.479  Hydrophilic surface: 147.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.