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NCID-ZINC05371792

 MMsINC code: MMs02456193
Type: Neutral
Formula: C9H10N2O4S
SMILES:   S(=O)(=O)(N\N=C/C(O)=O)Cc1ccccc1
InChI:   InChI=1/C9H10N2O4S/c12-9(13)6-10-11-16(14,15)7-8-4-2-1-3-5-8/h1-6,11H,7H2,(H,12,13)/b10-6-

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Potential Energy
Epot(MMFF94)=70.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -1.68462  SlogP: 0.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400018  Sterimol/B1: 3.09711  Sterimol/B2: 3.37412  Sterimol/B3: 3.57058
  Sterimol/B4: 3.60969  Sterimol/L: 15.0511 
 
 Surface and Volume Properties
  Accessible surface: 432.511  Positive charged surface: 237.861  Negative charged surface: 194.65  Volume: 199.5
  Hydrophobic surface: 235.163  Hydrophilic surface: 197.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02456194
NCID-ZINC05371792