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PUBCHEM-ZINC00397697

 MMsINC code: MMs02674265
Type: Neutral
Formula: C9H14N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(NCC(O)CO)cc1
InChI:   InChI=1/C9H14N2O4S/c10-16(14,15)9-3-1-7(2-4-9)11-5-8(13)6-12/h1-4,8,11-13H,5-6H2,(H2,10,14,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=32.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.287 g/mol  logS: -1.00287  SlogP: -0.9009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445281  Sterimol/B1: 2.49194  Sterimol/B2: 2.92762  Sterimol/B3: 3.24752
  Sterimol/B4: 5.07678  Sterimol/L: 15.3178 
 
 Surface and Volume Properties
  Accessible surface: 454.269  Positive charged surface: 278.354  Negative charged surface: 175.915  Volume: 208.625
  Hydrophobic surface: 208.625  Hydrophilic surface: 245.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02674266
PUBCHEM-ZINC00397697