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ENAMINE-ZINC03248091

 MMsINC code: MMs01329030
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C16H18N2O3S/c1-3-4-13-9-14(19)18-16(17-13)22-10-11-5-7-12(8-6-11)15(20)21-2/h5-9H,3-4,10H2,1-2H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=18.0156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -4.88722  SlogP: 3.1426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458662  Sterimol/B1: 2.17499  Sterimol/B2: 3.21237  Sterimol/B3: 3.81913
  Sterimol/B4: 8.51902  Sterimol/L: 17.6855 
 
 Surface and Volume Properties
  Accessible surface: 597.175  Positive charged surface: 384.78  Negative charged surface: 212.395  Volume: 300
  Hydrophobic surface: 404.276  Hydrophilic surface: 192.899
 
 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.