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NCID-ZINC01678915

 MMsINC code: MMs02313549
Type: Neutral
Formula: C9H11NO5S
SMILES:   S(O)(=O)(=O)CNC(OCc1ccccc1)=O
InChI:   InChI=1/C9H11NO5S/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=16.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -1.33388  SlogP: 0.4588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521183  Sterimol/B1: 2.75574  Sterimol/B2: 3.56408  Sterimol/B3: 3.73061
  Sterimol/B4: 4.01313  Sterimol/L: 15.1568 
 
 Surface and Volume Properties
  Accessible surface: 450.643  Positive charged surface: 243.155  Negative charged surface: 207.488  Volume: 202.125
  Hydrophobic surface: 254.847  Hydrophilic surface: 195.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02313550
NCID-ZINC01678915