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NCID-ZINC04809446

 MMsINC code: MMs02409405
Type: Neutral
Formula: C11H13NO4S
SMILES:   SCC(NC(OCc1ccccc1)=O)C(O)=O
InChI:   InChI=1/C11H13NO4S/c13-10(14)9(7-17)12-11(15)16-6-8-4-2-1-3-5-8/h1-5,9,17H,6-7H2,(H,12,15)(H,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=25.1254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.294 g/mol  logS: -2.59213  SlogP: 1.5622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0582726  Sterimol/B1: 2.37607  Sterimol/B2: 4.17923  Sterimol/B3: 4.28195
  Sterimol/B4: 4.60201  Sterimol/L: 14.4679 
 
 Surface and Volume Properties
  Accessible surface: 490.174  Positive charged surface: 276.183  Negative charged surface: 213.991  Volume: 227.625
  Hydrophobic surface: 298.245  Hydrophilic surface: 191.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02409406
NCID-ZINC04809446