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PUBCHEM-ZINC05444113

 MMsINC code: MMs03270633
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1ccnc1NC(=O)C=1C(=O)c2c(N(CCC(C)C)C=1O)cccc2
InChI:   InChI=1/C18H19N3O3S/c1-11(2)7-9-21-13-6-4-3-5-12(13)15(22)14(17(21)24)16(23)20-18-19-8-10-25-18/h3-6,8,10-11,24H,7,9H2,1-2H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=72.2622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -5.03871  SlogP: 3.6002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0712391  Sterimol/B1: 2.13672  Sterimol/B2: 2.65432  Sterimol/B3: 4.62517
  Sterimol/B4: 9.7841  Sterimol/L: 15.509 
 
 Surface and Volume Properties
  Accessible surface: 597.592  Positive charged surface: 358.766  Negative charged surface: 238.826  Volume: 326.75
  Hydrophobic surface: 426.967  Hydrophilic surface: 170.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.