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MAYBRIDGE-ZINC00144286

 MMsINC code: MMs02140242
Type: Tautomer
Formula: C13H22N2S+2
SMILES:   S(Cc1cc(C)c(cc1)C)C1[NH2+]C(C[NH2+]1)C
InChI:   InChI=1/C13H20N2S/c1-9-4-5-12(6-10(9)2)8-16-13-14-7-11(3)15-13/h4-6,11,13-15H,7-8H2,1-3H3/p+2/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.399 g/mol  logS: -2.6958  SlogP: 0.61554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601506  Sterimol/B1: 3.15527  Sterimol/B2: 3.34061  Sterimol/B3: 3.64402
  Sterimol/B4: 5.26058  Sterimol/L: 14.0382 
 
 Surface and Volume Properties
  Accessible surface: 490.479  Positive charged surface: 343.188  Negative charged surface: 147.291  Volume: 255.125
  Hydrophobic surface: 365.278  Hydrophilic surface: 125.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02140241
MAYBRIDGE-ZINC00144286