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ASINEX-ZINC00227460

 MMsINC code: MMs00094600
Type: Neutral
Formula: C11H15NO3S
SMILES:   s1c(C)c(C)c(C(O)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C11H15NO3S/c1-5(2)9(13)12-10-8(11(14)15)6(3)7(4)16-10/h5H,1-4H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=44.1639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -2.40614  SlogP: 2.65764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507877  Sterimol/B1: 3.11635  Sterimol/B2: 3.13524  Sterimol/B3: 4.47435
  Sterimol/B4: 5.37968  Sterimol/L: 13.1261 
 
 Surface and Volume Properties
  Accessible surface: 459.079  Positive charged surface: 267.869  Negative charged surface: 191.21  Volume: 223.75
  Hydrophobic surface: 307.318  Hydrophilic surface: 151.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00094601
ASINEX-ZINC00227460