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CHEMBRIDGE-ZINC02181862

 MMsINC code: MMs00703713
Type: Tautomer
Formula: C12H22N2S+2
SMILES:   S(C)c1ccc(cc1)C[NH2+]CCC[NH2+]C
InChI:   InChI=1/C12H20N2S/c1-13-8-3-9-14-10-11-4-6-12(15-2)7-5-11/h4-7,13-14H,3,8-10H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.388 g/mol  logS: -2.06671  SlogP: 0.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416097  Sterimol/B1: 3.12604  Sterimol/B2: 3.34572  Sterimol/B3: 3.86155
  Sterimol/B4: 4.15956  Sterimol/L: 18.4305 
 
 Surface and Volume Properties
  Accessible surface: 518.039  Positive charged surface: 392.053  Negative charged surface: 125.986  Volume: 251.25
  Hydrophobic surface: 378.707  Hydrophilic surface: 139.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00703712
CHEMBRIDGE-ZINC02181862