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IFLAB-ZINC04248523

 MMsINC code: MMs02029165
Type: Neutral
Formula: C18H19N3O4S
SMILES:   S(=O)(=O)(NCCc1nc2n(c1)C=CC=C2C)c1cc2OCCOc2cc1
InChI:   InChI=1/C18H19N3O4S/c1-13-3-2-8-21-12-14(20-18(13)21)6-7-19-26(22,23)15-4-5-16-17(11-15)25-10-9-24-16/h2-5,8,11-12,19H,6-7,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=51.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -2.70254  SlogP: 2.06287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593708  Sterimol/B1: 2.49763  Sterimol/B2: 2.51325  Sterimol/B3: 4.93425
  Sterimol/B4: 8.83536  Sterimol/L: 15.8406 
 
 Surface and Volume Properties
  Accessible surface: 628.466  Positive charged surface: 395.689  Negative charged surface: 232.776  Volume: 334.75
  Hydrophobic surface: 500.591  Hydrophilic surface: 127.875
 
 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.