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IBS-ZINC06719927

 MMsINC code: MMs01967115
Type: Neutral
Formula: C15H20N2O4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)N1CCCC1
InChI:   InChI=1/C15H20N2O4S/c1-15(2)7-9-10(8-21-15)22-12(11(9)13(18)19)16-14(20)17-5-3-4-6-17/h3-8H2,1-2H3,(H,16,20)(H,18,19)

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Potential Energy
Epot(MMFF94)=59.8987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.401 g/mol  logS: -2.9164  SlogP: 3.19167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398065  Sterimol/B1: 2.54557  Sterimol/B2: 3.91576  Sterimol/B3: 4.6283
  Sterimol/B4: 4.87251  Sterimol/L: 16.6861 
 
 Surface and Volume Properties
  Accessible surface: 550.959  Positive charged surface: 376.981  Negative charged surface: 173.978  Volume: 293.375
  Hydrophobic surface: 374.497  Hydrophilic surface: 176.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01967116
IBS-ZINC06719927