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MAYBRIDGE-ZINC04377522

 MMsINC code: MMs02172772
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1cccc1CCNC(=O)CCC(O)=O
InChI:   InChI=1/C10H13NO3S/c12-9(3-4-10(13)14)11-6-5-8-2-1-7-15-8/h1-2,7H,3-6H2,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=6.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -1.15883  SlogP: 1.27157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400154  Sterimol/B1: 2.68615  Sterimol/B2: 2.77112  Sterimol/B3: 3.63341
  Sterimol/B4: 4.43831  Sterimol/L: 16.5438 
 
 Surface and Volume Properties
  Accessible surface: 456.861  Positive charged surface: 269.953  Negative charged surface: 186.908  Volume: 208.625
  Hydrophobic surface: 310.613  Hydrophilic surface: 146.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02172773
MAYBRIDGE-ZINC04377522