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IFLAB-ZINC02711149

 MMsINC code: MMs01998485
Type: Neutral
Formula: C14H16N2O4S
SMILES:   S1CC(=O)N(CC(=O)Nc2ccc(OC)cc2)C(=O)C1C
InChI:   InChI=1/C14H16N2O4S/c1-9-14(19)16(13(18)8-21-9)7-12(17)15-10-3-5-11(20-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=89.8113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -3.55917  SlogP: 1.1242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850164  Sterimol/B1: 2.31741  Sterimol/B2: 2.96087  Sterimol/B3: 4.33896
  Sterimol/B4: 6.52993  Sterimol/L: 16.6691 
 
 Surface and Volume Properties
  Accessible surface: 536.074  Positive charged surface: 346.765  Negative charged surface: 189.309  Volume: 274
  Hydrophobic surface: 368.569  Hydrophilic surface: 167.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.