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CHEMBRIDGE-ZINC04851170

 MMsINC code: MMs00803041
Type: Neutral
Formula: C16H24N2O2S
SMILES:   S(Cc1ccc(cc1)C)CC(=O)NCCN1CCOCC1
InChI:   InChI=1/C16H24N2O2S/c1-14-2-4-15(5-3-14)12-21-13-16(19)17-6-7-18-8-10-20-11-9-18/h2-5H,6-13H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -3.18618  SlogP: 1.94302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283687  Sterimol/B1: 3.00825  Sterimol/B2: 3.17272  Sterimol/B3: 4.1972
  Sterimol/B4: 4.8771  Sterimol/L: 21.1187 
 
 Surface and Volume Properties
  Accessible surface: 612.354  Positive charged surface: 450.972  Negative charged surface: 161.381  Volume: 311.125
  Hydrophobic surface: 514.65  Hydrophilic surface: 97.704
 
 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


MMs00803042
CHEMBRIDGE-ZINC04851170