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PUBCHEM-ZINC04257428

 MMsINC code: MMs03107720
Type: Neutral
Formula: C19H20N4O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)-c1nc(N2CCOCC2)c2c(n1)cccc2)C
InChI:   InChI=1/C19H20N4O3S/c1-27(24,25)22-15-6-4-5-14(13-15)18-20-17-8-3-2-7-16(17)19(21-18)23-9-11-26-12-10-23/h2-8,13,22H,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=119.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -5.18821  SlogP: 2.5049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717917  Sterimol/B1: 2.13464  Sterimol/B2: 5.15195  Sterimol/B3: 5.23877
  Sterimol/B4: 6.73364  Sterimol/L: 16.3266 
 
 Surface and Volume Properties
  Accessible surface: 621.272  Positive charged surface: 391.09  Negative charged surface: 221.844  Volume: 344.625
  Hydrophobic surface: 485.934  Hydrophilic surface: 135.338
 
 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.