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CHEMDIV-ZINC00032957

 MMsINC code: MMs00829401
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1c2ncccc2ccc1
InChI:   InChI=1/C14H17N3O2S/c1-16-8-10-17(11-9-16)20(18,19)13-6-2-4-12-5-3-7-15-14(12)13/h2-7H,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -1.93371  SlogP: 1.1709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276786  Sterimol/B1: 2.10331  Sterimol/B2: 3.84481  Sterimol/B3: 6.26478
  Sterimol/B4: 6.35302  Sterimol/L: 11.3707 
 
 Surface and Volume Properties
  Accessible surface: 469.945  Positive charged surface: 327.698  Negative charged surface: 138.048  Volume: 266.625
  Hydrophobic surface: 407.211  Hydrophilic surface: 62.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00829402
CHEMDIV-ZINC00032957