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CHEMBRIDGE-ZINC02485407

 MMsINC code: MMs00710439
Type: Neutral
Formula: C11H18N2S
SMILES:   s1cc(cc1)CN1CCN(CC1)CC
InChI:   InChI=1/C11H18N2S/c1-2-12-4-6-13(7-5-12)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)=52.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.345 g/mol  logS: -1.28402  SlogP: 2.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112154  Sterimol/B1: 3.11307  Sterimol/B2: 3.27823  Sterimol/B3: 3.53247
  Sterimol/B4: 5.43246  Sterimol/L: 13.3298 
 
 Surface and Volume Properties
  Accessible surface: 436.787  Positive charged surface: 302.022  Negative charged surface: 134.765  Volume: 219.75
  Hydrophobic surface: 406.778  Hydrophilic surface: 30.009
 
 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


MMs00710440
CHEMBRIDGE-ZINC02485407