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IBS-ZINC06760060

 MMsINC code: MMs01970474
Type: Neutral
Formula: C19H23N3O3S
SMILES:   s1c(nc(C)c1C(=O)NCCCN1CCCC1=O)-c1ccc(OC)cc1
InChI:   InChI=1/C19H23N3O3S/c1-13-17(18(24)20-10-4-12-22-11-3-5-16(22)23)26-19(21-13)14-6-8-15(25-2)9-7-14/h6-9H,3-5,10-12H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=52.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -4.10387  SlogP: 2.86942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204619  Sterimol/B1: 1.969  Sterimol/B2: 3.3192  Sterimol/B3: 4.09195
  Sterimol/B4: 9.80184  Sterimol/L: 19.9252 
 
 Surface and Volume Properties
  Accessible surface: 675.286  Positive charged surface: 466.356  Negative charged surface: 208.93  Volume: 354.875
  Hydrophobic surface: 574.547  Hydrophilic surface: 100.739
 
 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.