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IBS-ZINC02315687

 MMsINC code: MMs01830551
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S1\C(=C/c2ccc(OCCC)cc2)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C19H23N3O3S/c1-3-12-25-16-6-4-15(5-7-16)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)=111.873 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: 0.0228999  Sterimol/B1: 2.02872  Sterimol/B2: 2.88036  Sterimol/B3: 3.53499
  Sterimol/B4: 10.0549  Sterimol/L: 18.194 
 
 Surface and Volume Properties
  Accessible surface: 659.016  Positive charged surface: 435.557  Negative charged surface: 223.459  Volume: 352.5
  Hydrophobic surface: 488.578  Hydrophilic surface: 170.438
 
 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.