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ENAMINE-ZINC02643710

 MMsINC code: MMs01270570
Type: Neutral
Formula: C9H8N2O4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc(cc1)C#N
InChI:   InChI=1/C9H8N2O4S/c10-5-7-1-3-8(4-2-7)16(14,15)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=14.9979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.239 g/mol  logS: -1.56963  SlogP: -0.078816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127872  Sterimol/B1: 2.25974  Sterimol/B2: 4.08443  Sterimol/B3: 4.32735
  Sterimol/B4: 4.95749  Sterimol/L: 13.5907 
 
 Surface and Volume Properties
  Accessible surface: 418.259  Positive charged surface: 198.1  Negative charged surface: 220.159  Volume: 196.5
  Hydrophobic surface: 152.423  Hydrophilic surface: 265.836
 
 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


MMs01270571
ENAMINE-ZINC02643710