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ASINEX-ZINC00186423

 MMsINC code: MMs00087635
Type: Neutral
Formula: C15H22N2O4S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CN1CCOCC1
InChI:   InChI=1/C15H22N2O4S/c1-4-21-15(19)13-10(2)11(3)22-14(13)16-12(18)9-17-5-7-20-8-6-17/h4-9H2,1-3H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=101.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -2.92415  SlogP: 1.81234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589415  Sterimol/B1: 2.46524  Sterimol/B2: 2.52023  Sterimol/B3: 4.81585
  Sterimol/B4: 10.1834  Sterimol/L: 15.0912 
 
 Surface and Volume Properties
  Accessible surface: 593.247  Positive charged surface: 424.933  Negative charged surface: 168.314  Volume: 308.25
  Hydrophobic surface: 494.593  Hydrophilic surface: 98.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00087636
ASINEX-ZINC00186423