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ENAMINE-ZINC04205951

 MMsINC code: MMs01533886
Type: Neutral
Formula: C10H10N2O4S
SMILES:   S(=O)(=O)(NCCC#N)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C10H10N2O4S/c11-5-2-6-12-17(15,16)9-4-1-3-8(7-9)10(13)14/h1,3-4,7,12H,2,6H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=7.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.266 g/mol  logS: -1.45155  SlogP: 0.576784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14688  Sterimol/B1: 2.56006  Sterimol/B2: 3.81821  Sterimol/B3: 4.39216
  Sterimol/B4: 6.12773  Sterimol/L: 13.7663 
 
 Surface and Volume Properties
  Accessible surface: 446.302  Positive charged surface: 233.005  Negative charged surface: 213.297  Volume: 212.125
  Hydrophobic surface: 188.72  Hydrophilic surface: 257.582
 
 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


MMs01533887
ENAMINE-ZINC04205951