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PUBCHEM-ZINC03730588

 MMsINC code: MMs03060850
Type: Neutral
Formula: C12H20N2S
SMILES:   s1c(ccc1CC)C(N1CCNCC1)C
InChI:   InChI=1/C12H20N2S/c1-3-11-4-5-12(15-11)10(2)14-8-6-13-7-9-14/h4-5,10,13H,3,6-9H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.372 g/mol  logS: -1.82115  SlogP: 2.37217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100631  Sterimol/B1: 2.87394  Sterimol/B2: 3.08805  Sterimol/B3: 3.77351
  Sterimol/B4: 6.50691  Sterimol/L: 13.3018 
 
 Surface and Volume Properties
  Accessible surface: 459.106  Positive charged surface: 352.05  Negative charged surface: 107.056  Volume: 236
  Hydrophobic surface: 383.926  Hydrophilic surface: 75.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03060851
PUBCHEM-ZINC03730588