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ENAMINE-ZINC06111281

 MMsINC code: MMs01656630
Type: Neutral
Formula: C19H19N3O4S
SMILES:   s1c2CCCc2c2c1N=CN(CC(=O)Nc1cc(OC)ccc1OC)C2=O
InChI:   InChI=1/C19H19N3O4S/c1-25-11-6-7-14(26-2)13(8-11)21-16(23)9-22-10-20-18-17(19(22)24)12-4-3-5-15(12)27-18/h6-8,10H,3-5,9H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=109.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -4.61753  SlogP: 3.00824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512028  Sterimol/B1: 2.45678  Sterimol/B2: 3.82331  Sterimol/B3: 4.25268
  Sterimol/B4: 8.9311  Sterimol/L: 17.2826 
 
 Surface and Volume Properties
  Accessible surface: 636.503  Positive charged surface: 464.138  Negative charged surface: 172.365  Volume: 343.5
  Hydrophobic surface: 519.569  Hydrophilic surface: 116.934
 
 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.