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NCID-ZINC05575035

 MMsINC code: MMs02477275
Type: Neutral
Formula: C11H17NO2S
SMILES:   S1CC(NC1C1CC=CCC1C)C(O)=O
InChI:   InChI=1/C11H17NO2S/c1-7-4-2-3-5-8(7)10-12-9(6-15-10)11(13)14/h2-3,7-10,12H,4-6H2,1H3,(H,13,14)/t7-,8-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=43.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.328 g/mol  logS: -1.90004  SlogP: 1.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105157  Sterimol/B1: 2.04102  Sterimol/B2: 3.15497  Sterimol/B3: 3.87738
  Sterimol/B4: 6.81337  Sterimol/L: 12.7766 
 
 Surface and Volume Properties
  Accessible surface: 416.613  Positive charged surface: 272.726  Negative charged surface: 143.887  Volume: 215.75
  Hydrophobic surface: 231.762  Hydrophilic surface: 184.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02477276
NCID-ZINC05575035