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PUBCHEM-ZINC03720399

 MMsINC code: MMs03056467
Type: Ionized
Formula: C12H22N2S+2
SMILES:   s1cc(cc1)C([NH+]1CCC[NH2+]CC1)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/p+2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.388 g/mol  logS: -1.50783  SlogP: 0.1467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14627  Sterimol/B1: 2.46413  Sterimol/B2: 3.39338  Sterimol/B3: 3.70967
  Sterimol/B4: 6.85589  Sterimol/L: 11.1944 
 
 Surface and Volume Properties
  Accessible surface: 450.758  Positive charged surface: 338.393  Negative charged surface: 112.365  Volume: 242.875
  Hydrophobic surface: 368.963  Hydrophilic surface: 81.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03056466
PUBCHEM-ZINC03720399