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PUBCHEM-ZINC05826145

 MMsINC code: MMs03403068
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1ccnc1NC(=O)C=1C(=O)c2c(N(CCCCC)C=1O)cccc2
InChI:   InChI=1/C18H19N3O3S/c1-2-3-6-10-21-13-8-5-4-7-12(13)15(22)14(17(21)24)16(23)20-18-19-9-11-25-18/h4-5,7-9,11,24H,2-3,6,10H2,1H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=64.5628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -5.03871  SlogP: 3.7443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.056129  Sterimol/B1: 2.17857  Sterimol/B2: 2.69751  Sterimol/B3: 3.76611
  Sterimol/B4: 10.5495  Sterimol/L: 16.8105 
 
 Surface and Volume Properties
  Accessible surface: 609.614  Positive charged surface: 374.59  Negative charged surface: 235.023  Volume: 328.25
  Hydrophobic surface: 450.566  Hydrophilic surface: 159.048
 
 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.