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PUBCHEM-ZINC03720398

 MMsINC code: MMs03056464
Type: Neutral
Formula: C12H20N2S
SMILES:   s1cc(cc1)C(N1CCCNCC1)CC
InChI:   InChI=1/C12H20N2S/c1-2-12(11-4-9-15-10-11)14-7-3-5-13-6-8-14/h4,9-10,12-13H,2-3,5-8H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.372 g/mol  logS: -1.55661  SlogP: 2.59  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139472  Sterimol/B1: 2.43984  Sterimol/B2: 3.27268  Sterimol/B3: 3.60528
  Sterimol/B4: 6.91898  Sterimol/L: 11.5466 
 
 Surface and Volume Properties
  Accessible surface: 433.274  Positive charged surface: 306.488  Negative charged surface: 126.786  Volume: 231.5
  Hydrophobic surface: 385.144  Hydrophilic surface: 48.13
 
 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


MMs03056465
PUBCHEM-ZINC03720398