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NCID-ZINC01646654

 MMsINC code: MMs02287286
Type: Neutral
Formula: C15H21NO3S
SMILES:   S(CCCN1CCOCC1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C15H21NO3S/c1-18-15(17)13-3-5-14(6-4-13)20-12-2-7-16-8-10-19-11-9-16/h3-6H,2,7-12H2,1H3

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Potential Energy
Epot(MMFF94)=70.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -3.17915  SlogP: 2.2876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210377  Sterimol/B1: 2.56213  Sterimol/B2: 2.93639  Sterimol/B3: 3.27912
  Sterimol/B4: 6.49534  Sterimol/L: 18.4748 
 
 Surface and Volume Properties
  Accessible surface: 563.961  Positive charged surface: 422.138  Negative charged surface: 141.823  Volume: 288.5
  Hydrophobic surface: 474.364  Hydrophilic surface: 89.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02287287
NCID-ZINC01646654