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CHEMBRIDGE-ZINC01868173

 MMsINC code: MMs00699340
Type: Neutral
Formula: C9H10N2O4S
SMILES:   s1cccc1C(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C9H10N2O4S/c12-7(10-5-8(13)14)4-11-9(15)6-2-1-3-16-6/h1-3H,4-5H2,(H,10,12)(H,11,15)(H,13,14)

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Potential Energy
Epot(MMFF94)=28.6352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -1.50609  SlogP: -0.3213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00742911  Sterimol/B1: 2.37444  Sterimol/B2: 2.3758  Sterimol/B3: 3.63413
  Sterimol/B4: 3.95971  Sterimol/L: 16.6047 
 
 Surface and Volume Properties
  Accessible surface: 452.824  Positive charged surface: 240.649  Negative charged surface: 212.175  Volume: 203.25
  Hydrophobic surface: 242  Hydrophilic surface: 210.824
 
 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


MMs00699341
CHEMBRIDGE-ZINC01868173