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NCID-ZINC01646653

 MMsINC code: MMs02287284
Type: Neutral
Formula: C15H21NO3S
SMILES:   S(CCCN1CCOCC1)c1ccccc1C(OC)=O
InChI:   InChI=1/C15H21NO3S/c1-18-15(17)13-5-2-3-6-14(13)20-12-4-7-16-8-10-19-11-9-16/h2-3,5-6H,4,7-12H2,1H3

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Potential Energy
Epot(MMFF94)=86.1491 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: 0.0275078  Sterimol/B1: 2.01357  Sterimol/B2: 2.80024  Sterimol/B3: 3.51473
  Sterimol/B4: 8.49996  Sterimol/L: 16.9784 
 
 Surface and Volume Properties
  Accessible surface: 562.438  Positive charged surface: 437.511  Negative charged surface: 124.927  Volume: 287.5
  Hydrophobic surface: 492.545  Hydrophilic surface: 69.893
 
 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


MMs02287285
NCID-ZINC01646653