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IBS-ZINC02196682

 MMsINC code: MMs01799056
Type: Neutral
Formula: C17H15N3O5S
SMILES:   S(=O)(=O)(NNC(=O)C=1C(=O)Nc2c(cccc2)C=1O)c1ccc(cc1)C
InChI:   InChI=1/C17H15N3O5S/c1-10-6-8-11(9-7-10)26(24,25)20-19-17(23)14-15(21)12-4-2-3-5-13(12)18-16(14)22/h2-9,20H,1H3,(H,19,23)(H2,18,21,22)

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Potential Energy
Epot(MMFF94)=96.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.389 g/mol  logS: -4.57223  SlogP: 1.22592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102049  Sterimol/B1: 2.24203  Sterimol/B2: 3.1671  Sterimol/B3: 4.95616
  Sterimol/B4: 8.19422  Sterimol/L: 15.4097 
 
 Surface and Volume Properties
  Accessible surface: 585.526  Positive charged surface: 294.196  Negative charged surface: 291.329  Volume: 314.5
  Hydrophobic surface: 372.075  Hydrophilic surface: 213.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.