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OTAVA-ZINC01100889

 MMsINC code: MMs02559087
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC)c1c2ncccc2ccc1
InChI:   InChI=1/C15H19N3O2S/c1-2-17-9-11-18(12-10-17)21(19,20)14-7-3-5-13-6-4-8-16-15(13)14/h3-8H,2,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -2.26092  SlogP: 1.561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253636  Sterimol/B1: 2.4659  Sterimol/B2: 4.71891  Sterimol/B3: 5.67069
  Sterimol/B4: 6.06521  Sterimol/L: 12.5196 
 
 Surface and Volume Properties
  Accessible surface: 500.896  Positive charged surface: 335.177  Negative charged surface: 160.863  Volume: 284.625
  Hydrophobic surface: 416.845  Hydrophilic surface: 84.051
 
 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


MMs02559088
OTAVA-ZINC01100889