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IFLAB-ZINC02711147

 MMsINC code: MMs01998484
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-/m0/s1

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Potential Energy
Epot(MMFF94)=90.5441 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: 0.0924999  Sterimol/B1: 1.969  Sterimol/B2: 3.70575  Sterimol/B3: 4.16242
  Sterimol/B4: 7.04  Sterimol/L: 15.7819 
 
 Surface and Volume Properties
  Accessible surface: 531.239  Positive charged surface: 347.675  Negative charged surface: 183.563  Volume: 275.125
  Hydrophobic surface: 367.339  Hydrophilic surface: 163.9
 
 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.