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OTAVA-ZINC02840679

 MMsINC code: MMs02580118
Type: Neutral
Formula: C10H13NO4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc(cc1C)C
InChI:   InChI=1/C10H13NO4S/c1-7-3-4-9(8(2)5-7)16(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=20.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -1.85309  SlogP: 0.66634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184201  Sterimol/B1: 2.49297  Sterimol/B2: 2.95879  Sterimol/B3: 5.24191
  Sterimol/B4: 5.3158  Sterimol/L: 12.7646 
 
 Surface and Volume Properties
  Accessible surface: 432.03  Positive charged surface: 233.816  Negative charged surface: 198.215  Volume: 211.25
  Hydrophobic surface: 254.475  Hydrophilic surface: 177.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02580119
OTAVA-ZINC02840679