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IBS-ZINC01801470

 MMsINC code: MMs01775695
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S1\C(=C/c2ccccc2OCCC)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C19H23N3O3S/c1-3-12-25-16-7-5-4-6-15(16)13-17-18(24)20-19(26-17)22-10-8-21(9-11-22)14(2)23/h4-7,13H,3,8-12H2,1-2H3/b17-13-

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Potential Energy
Epot(MMFF94)=107.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -3.88158  SlogP: 2.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370612  Sterimol/B1: 2.38455  Sterimol/B2: 3.84646  Sterimol/B3: 4.44792
  Sterimol/B4: 6.731  Sterimol/L: 20.0465 
 
 Surface and Volume Properties
  Accessible surface: 656.641  Positive charged surface: 439.183  Negative charged surface: 217.458  Volume: 354.125
  Hydrophobic surface: 488.603  Hydrophilic surface: 168.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.