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ASINEX-ZINC03877612

 MMsINC code: MMs00291094
Type: Neutral
Formula: C13H18N2S
SMILES:   s1cc(nc1N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H18N2S/c14-12-15-11(7-16-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2,(H2,14,15)/t8-,9+,10-,13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.367 g/mol  logS: -4.28103  SlogP: 3.1931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208011  Sterimol/B1: 2.39322  Sterimol/B2: 3.87087  Sterimol/B3: 3.87245
  Sterimol/B4: 5.83954  Sterimol/L: 12.264 
 
 Surface and Volume Properties
  Accessible surface: 417.559  Positive charged surface: 300.049  Negative charged surface: 117.511  Volume: 225.375
  Hydrophobic surface: 331.347  Hydrophilic surface: 86.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.