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IBS-ZINC06757511

 MMsINC code: MMs01968471
Type: Neutral
Formula: C17H22N2O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)C(=O)N1CCCCC1
InChI:   InChI=1/C17H22N2O5S/c1-17(2)8-10-11(9-24-17)25-14(12(10)16(22)23)18-13(20)15(21)19-6-4-3-5-7-19/h3-9H2,1-2H3,(H,18,20)(H,22,23)

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Potential Energy
Epot(MMFF94)=116.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.438 g/mol  logS: -3.44952  SlogP: 2.51497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360044  Sterimol/B1: 2.60626  Sterimol/B2: 3.98601  Sterimol/B3: 4.22561
  Sterimol/B4: 5.90449  Sterimol/L: 17.7044 
 
 Surface and Volume Properties
  Accessible surface: 597.766  Positive charged surface: 405.806  Negative charged surface: 191.959  Volume: 326.125
  Hydrophobic surface: 390.275  Hydrophilic surface: 207.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01968472
IBS-ZINC06757511