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NCID-ZINC00174781

 MMsINC code: MMs02213646
Type: Ionized
Formula: C10H12NO5S-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])CO)Cc1ccccc1
InChI:   InChI=1/C10H13NO5S/c12-6-9(10(13)14)11-17(15,16)7-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,13,14)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=36.8252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.274 g/mol  logS: -1.22065  SlogP: -1.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810624  Sterimol/B1: 3.49332  Sterimol/B2: 3.5845  Sterimol/B3: 4.00499
  Sterimol/B4: 4.28865  Sterimol/L: 14.2701 
 
 Surface and Volume Properties
  Accessible surface: 442.559  Positive charged surface: 227.895  Negative charged surface: 214.664  Volume: 215
  Hydrophobic surface: 251.639  Hydrophilic surface: 190.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02213645
NCID-ZINC00174781