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NCID-ZINC05575035

 MMsINC code: MMs02477276
Type: Ionized
Formula: C11H16NO2S-
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)/p-1/t7-,8-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=38.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -2.16049  SlogP: 0.3697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101712  Sterimol/B1: 2.06254  Sterimol/B2: 2.81482  Sterimol/B3: 3.83656
  Sterimol/B4: 6.90845  Sterimol/L: 12.7479 
 
 Surface and Volume Properties
  Accessible surface: 418.016  Positive charged surface: 256.654  Negative charged surface: 161.361  Volume: 216
  Hydrophobic surface: 244.454  Hydrophilic surface: 173.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02477275
NCID-ZINC05575035