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NCID-ZINC01675750

 MMsINC code: MMs02311044
Type: Ionized
Formula: C10H11O3S-
SMILES:   s1cccc1C1(OC1(CC)C(=O)[O-])C
InChI:   InChI=1/C10H12O3S/c1-3-10(8(11)12)9(2,13-10)7-5-4-6-14-7/h4-6H,3H2,1-2H3,(H,11,12)/p-1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=18.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -2.56907  SlogP: 1.2037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175871  Sterimol/B1: 2.56626  Sterimol/B2: 3.25399  Sterimol/B3: 4.02442
  Sterimol/B4: 6.32372  Sterimol/L: 10.7172 
 
 Surface and Volume Properties
  Accessible surface: 395.877  Positive charged surface: 189.58  Negative charged surface: 206.297  Volume: 193
  Hydrophobic surface: 292.5  Hydrophilic surface: 103.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02311043
NCID-ZINC01675750