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ENAMINE-ZINC04986282

 MMsINC code: MMs01572510
Type: Neutral
Formula: C16H23NO3S
SMILES:   s1cccc1CC(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C16H23NO3S/c1-11-5-3-7-14(12(11)2)17-15(18)10-20-16(19)9-13-6-4-8-21-13/h4,6,8,11-12,14H,3,5,7,9-10H2,1-2H3,(H,17,18)/t11-,12-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=57.8231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -3.99545  SlogP: 2.77467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.045326  Sterimol/B1: 2.11627  Sterimol/B2: 3.68698  Sterimol/B3: 4.6501
  Sterimol/B4: 5.11385  Sterimol/L: 18.3996 
 
 Surface and Volume Properties
  Accessible surface: 580.975  Positive charged surface: 366.168  Negative charged surface: 214.808  Volume: 301
  Hydrophobic surface: 468.806  Hydrophilic surface: 112.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.