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PUBCHEM-ZINC05447775

 MMsINC code: MMs03272597
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1c(cnc1NC(=O)C=1C(=O)c2c(N(CC(C)C)C=1O)cccc2)C
InChI:   InChI=1/C18H19N3O3S/c1-10(2)9-21-13-7-5-4-6-12(13)15(22)14(17(21)24)16(23)20-18-19-8-11(3)25-18/h4-8,10,24H,9H2,1-3H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=74.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.52343  SlogP: 3.51852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0463414  Sterimol/B1: 2.85724  Sterimol/B2: 4.08361  Sterimol/B3: 4.80679
  Sterimol/B4: 6.41816  Sterimol/L: 16.878 
 
 Surface and Volume Properties
  Accessible surface: 597.005  Positive charged surface: 355.833  Negative charged surface: 241.172  Volume: 328.25
  Hydrophobic surface: 440.239  Hydrophilic surface: 156.766
 
 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.