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ENAMINE-ZINC03234291

 MMsINC code: MMs01320827
Type: Neutral
Formula: C14H15N3O5S
SMILES:   s1cccc1CC(OCC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)=O
InChI:   InChI=1/C14H15N3O5S/c1-16-12(15)11(13(20)17(2)14(16)21)9(18)7-22-10(19)6-8-4-3-5-23-8/h3-5H,6-7,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=30.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.356 g/mol  logS: -2.63234  SlogP: 0.09697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0237133  Sterimol/B1: 3.20029  Sterimol/B2: 3.21883  Sterimol/B3: 3.95852
  Sterimol/B4: 6.28541  Sterimol/L: 17.5674 
 
 Surface and Volume Properties
  Accessible surface: 558.506  Positive charged surface: 366.69  Negative charged surface: 191.816  Volume: 286.625
  Hydrophobic surface: 385.76  Hydrophilic surface: 172.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.