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CHEMBRIDGE-ZINC00609540

 MMsINC code: MMs00633150
Type: Neutral
Formula: C16H22N2O2S
SMILES:   S=C(NCCc1ccccc1)N1CCC2(OCCO2)CC1
InChI:   InChI=1/C16H22N2O2S/c21-15(17-9-6-14-4-2-1-3-5-14)18-10-7-16(8-11-18)19-12-13-20-16/h1-5H,6-13H2,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.43 g/mol  logS: -3.82375  SlogP: 1.94247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546211  Sterimol/B1: 3.37094  Sterimol/B2: 3.63523  Sterimol/B3: 3.93646
  Sterimol/B4: 5.04533  Sterimol/L: 18.1107 
 
 Surface and Volume Properties
  Accessible surface: 567.534  Positive charged surface: 389.902  Negative charged surface: 177.632  Volume: 299.75
  Hydrophobic surface: 486.459  Hydrophilic surface: 81.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.