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PUBCHEM-ZINC00278497

 MMsINC code: MMs02649426
Type: Neutral
Formula: C10H14N2S
SMILES:   S1CCN(CC1)Cc1ccncc1
InChI:   InChI=1/C10H14N2S/c1-3-11-4-2-10(1)9-12-5-7-13-8-6-12/h1-4H,5-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.302 g/mol  logS: -1.13891  SlogP: 1.8968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178832  Sterimol/B1: 2.40479  Sterimol/B2: 2.85439  Sterimol/B3: 4.03103
  Sterimol/B4: 5.56621  Sterimol/L: 11.4628 
 
 Surface and Volume Properties
  Accessible surface: 393.35  Positive charged surface: 309.432  Negative charged surface: 83.9178  Volume: 194.625
  Hydrophobic surface: 327.041  Hydrophilic surface: 66.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02649427
PUBCHEM-ZINC00278497