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KEYORGANICS-ZINC01389744

 MMsINC code: MMs02098757
Type: Neutral
Formula: C7H7NO3S
SMILES:   s1ccc(C(O)=O)c1NC(=O)C
InChI:   InChI=1/C7H7NO3S/c1-4(9)8-6-5(7(10)11)2-3-12-6/h2-3H,1H3,(H,8,9)(H,10,11)

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Potential Energy
Epot(MMFF94)=21.3074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.203 g/mol  logS: -1.52874  SlogP: 1.4047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131377  Sterimol/B1: 2.37486  Sterimol/B2: 2.37525  Sterimol/B3: 4.10398
  Sterimol/B4: 4.68841  Sterimol/L: 10.8345 
 
 Surface and Volume Properties
  Accessible surface: 351.83  Positive charged surface: 179.184  Negative charged surface: 172.647  Volume: 156.375
  Hydrophobic surface: 219.216  Hydrophilic surface: 132.614
 
 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


MMs02098758
KEYORGANICS-ZINC01389744