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CHEMDIV-ZINC02961091

 MMsINC code: MMs00898725
Type: Neutral
Formula: C17H17N3O4S
SMILES:   S(=O)(=O)(NCc1nc2n(c1)C=CC=C2C)c1cc2OCCOc2cc1
InChI:   InChI=1/C17H17N3O4S/c1-12-3-2-6-20-11-13(19-17(12)20)10-18-25(21,22)14-4-5-15-16(9-14)24-8-7-23-15/h2-6,9,11,18H,7-8,10H2,1H3

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Potential Energy
Epot(MMFF94)=48.4919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.406 g/mol  logS: -2.64107  SlogP: 2.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759214  Sterimol/B1: 2.5623  Sterimol/B2: 4.05279  Sterimol/B3: 5.48832
  Sterimol/B4: 5.60791  Sterimol/L: 17.6588 
 
 Surface and Volume Properties
  Accessible surface: 601.036  Positive charged surface: 365.372  Negative charged surface: 235.664  Volume: 314.25
  Hydrophobic surface: 467.414  Hydrophilic surface: 133.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.