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ENAMINE-ZINC02656567

 MMsINC code: MMs01279347
Type: Neutral
Formula: C9H10N2O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)CCC(O)=O
InChI:   InChI=1/C9H10N2O4S/c10-8(15)5-3-4-16-9(5)11-6(12)1-2-7(13)14/h3-4H,1-2H2,(H2,10,15)(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=14.7966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -1.56378  SlogP: 0.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00982323  Sterimol/B1: 2.37528  Sterimol/B2: 2.37564  Sterimol/B3: 3.6148
  Sterimol/B4: 5.14577  Sterimol/L: 14.2615 
 
 Surface and Volume Properties
  Accessible surface: 435.456  Positive charged surface: 243.318  Negative charged surface: 192.139  Volume: 200.625
  Hydrophobic surface: 201.807  Hydrophilic surface: 233.649
 
 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


MMs01279348
ENAMINE-ZINC02656567