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IBS-ZINC06661352

 MMsINC code: MMs01961791
Type: Neutral
Formula: C17H18N2O6S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)C(=O)NCc1occc1
InChI:   InChI=1/C17H18N2O6S/c1-17(2)6-10-11(8-25-17)26-15(12(10)16(22)23)19-14(21)13(20)18-7-9-4-3-5-24-9/h3-5H,6-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=87.9016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.405 g/mol  logS: -4.32083  SlogP: 2.67827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316746  Sterimol/B1: 2.60698  Sterimol/B2: 3.91297  Sterimol/B3: 4.08991
  Sterimol/B4: 5.79509  Sterimol/L: 19.1066 
 
 Surface and Volume Properties
  Accessible surface: 621.736  Positive charged surface: 352.653  Negative charged surface: 269.084  Volume: 327.5
  Hydrophobic surface: 365.942  Hydrophilic surface: 255.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01961792
IBS-ZINC06661352