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IFLAB-ZINC04248507

 MMsINC code: MMs02029151
Type: Neutral
Formula: C18H19N3O4S
SMILES:   S(=O)(=O)(NCCc1nc2n(c1)C=CC(=C2)C)c1cc2OCCOc2cc1
InChI:   InChI=1/C18H19N3O4S/c1-13-5-7-21-12-14(20-18(21)10-13)4-6-19-26(22,23)15-2-3-16-17(11-15)25-9-8-24-16/h2-3,5,7,10-12,19H,4,6,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=53.8048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -3.01599  SlogP: 2.06287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461301  Sterimol/B1: 2.61789  Sterimol/B2: 3.07178  Sterimol/B3: 4.28947
  Sterimol/B4: 8.8057  Sterimol/L: 15.7003 
 
 Surface and Volume Properties
  Accessible surface: 633.623  Positive charged surface: 398.939  Negative charged surface: 234.684  Volume: 331.875
  Hydrophobic surface: 499.74  Hydrophilic surface: 133.883
 
 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.