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CHEMBRIDGE-ZINC02768235

 MMsINC code: MMs00715956
Type: Neutral
Formula: C17H16N4OS
SMILES:   s1cc(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H16N4OS/c22-16(14-12-23-15-5-2-1-4-13(14)15)20-8-10-21(11-9-20)17-18-6-3-7-19-17/h1-7,12H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -4.30064  SlogP: 2.6537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141576  Sterimol/B1: 2.2599  Sterimol/B2: 3.18094  Sterimol/B3: 5.32263
  Sterimol/B4: 6.06127  Sterimol/L: 15.7624 
 
 Surface and Volume Properties
  Accessible surface: 547.614  Positive charged surface: 357.087  Negative charged surface: 185.627  Volume: 299.25
  Hydrophobic surface: 487.41  Hydrophilic surface: 60.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.