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IBS-ZINC05482761

 MMsINC code: MMs01952301
Type: Neutral
Formula: C19H16N2O3S2
SMILES:   s1cccc1-c1scc(n1)CCNC(=O)\C=C\c1cc2OCOc2cc1
InChI:   InChI=1/C19H16N2O3S2/c22-18(6-4-13-3-5-15-16(10-13)24-12-23-15)20-8-7-14-11-26-19(21-14)17-2-1-9-25-17/h1-6,9-11H,7-8,12H2,(H,20,22)/b6-4+

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Potential Energy
Epot(MMFF94)=70.5923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -5.15206  SlogP: 3.97237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151842  Sterimol/B1: 3.01485  Sterimol/B2: 3.24106  Sterimol/B3: 3.33874
  Sterimol/B4: 6.98377  Sterimol/L: 22.455 
 
 Surface and Volume Properties
  Accessible surface: 660.352  Positive charged surface: 354.659  Negative charged surface: 305.693  Volume: 341.375
  Hydrophobic surface: 539.973  Hydrophilic surface: 120.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.