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ASINEX-ZINC00236172

 MMsINC code: MMs00095803
Type: Neutral
Formula: C11H18N2S
SMILES:   s1cc(cc1)CN1CCCN(CC1)C
InChI:   InChI=1/C11H18N2S/c1-12-4-2-5-13(7-6-12)9-11-3-8-14-10-11/h3,8,10H,2,4-7,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.345 g/mol  logS: -1.15858  SlogP: 2.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157814  Sterimol/B1: 2.29343  Sterimol/B2: 3.44931  Sterimol/B3: 3.92207
  Sterimol/B4: 5.64964  Sterimol/L: 12.3182 
 
 Surface and Volume Properties
  Accessible surface: 424.08  Positive charged surface: 311.129  Negative charged surface: 112.951  Volume: 217.75
  Hydrophobic surface: 417.593  Hydrophilic surface: 6.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00095804
ASINEX-ZINC00236172