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MAYBRIDGE-ZINC00144286

 MMsINC code: MMs02140241
Type: Neutral
Formula: C13H20N2S
SMILES:   S(Cc1cc(C)c(cc1)C)C1NC(CN1)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/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.383 g/mol  logS: -2.74458  SlogP: 2.66794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513082  Sterimol/B1: 3.0616  Sterimol/B2: 3.58474  Sterimol/B3: 4.00876
  Sterimol/B4: 4.69988  Sterimol/L: 14.6332 
 
 Surface and Volume Properties
  Accessible surface: 492.376  Positive charged surface: 328.006  Negative charged surface: 164.37  Volume: 248.125
  Hydrophobic surface: 390.265  Hydrophilic surface: 102.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02140242
MAYBRIDGE-ZINC00144286