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ENAMINE-ZINC02656568

 MMsINC code: MMs01279349
Type: Neutral
Formula: C10H12N2O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)CCCC(O)=O
InChI:   InChI=1/C10H12N2O4S/c11-9(16)6-4-5-17-10(6)12-7(13)2-1-3-8(14)15/h4-5H,1-3H2,(H2,11,16)(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=19.4052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -1.76555  SlogP: 1.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109038  Sterimol/B1: 2.37508  Sterimol/B2: 2.37575  Sterimol/B3: 3.61701
  Sterimol/B4: 5.11147  Sterimol/L: 15.5442 
 
 Surface and Volume Properties
  Accessible surface: 464.429  Positive charged surface: 269.987  Negative charged surface: 194.442  Volume: 220.125
  Hydrophobic surface: 234.222  Hydrophilic surface: 230.207
 
 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


MMs01279350
ENAMINE-ZINC02656568