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PUBCHEM-ZINC06846696

 MMsINC code: MMs03874064
Type: Neutral
Formula: C10H16N2S
SMILES:   s1c(ccc1C)CN1CCNCC1
InChI:   InChI=1/C10H16N2S/c1-9-2-3-10(13-9)8-12-6-4-11-5-7-12/h2-3,11H,4-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.318 g/mol  logS: -1.29217  SlogP: 1.72812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115059  Sterimol/B1: 2.56391  Sterimol/B2: 3.95207  Sterimol/B3: 4.03667
  Sterimol/B4: 4.55525  Sterimol/L: 13.0006 
 
 Surface and Volume Properties
  Accessible surface: 415.272  Positive charged surface: 306.297  Negative charged surface: 108.975  Volume: 201.125
  Hydrophobic surface: 375.134  Hydrophilic surface: 40.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03874065
PUBCHEM-ZINC06846696