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CHEMBRIDGE-ZINC00612462

 MMsINC code: MMs00633614
Type: Neutral
Formula: C16H15N3O4S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1[nH]nc(n1)-c1ccccc1OC
InChI:   InChI=1/C16H15N3O4S/c1-21-12-6-4-3-5-11(12)14-17-16(19-18-14)24-9-10-7-8-13(23-10)15(20)22-2/h3-8H,9H2,1-2H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=77.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -6.39668  SlogP: 3.4186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560149  Sterimol/B1: 3.34461  Sterimol/B2: 3.96823  Sterimol/B3: 5.29095
  Sterimol/B4: 6.72007  Sterimol/L: 18.6922 
 
 Surface and Volume Properties
  Accessible surface: 623.453  Positive charged surface: 413.802  Negative charged surface: 209.651  Volume: 307.75
  Hydrophobic surface: 445.565  Hydrophilic surface: 177.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.