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IBS-ZINC04458318

 MMsINC code: MMs01886197
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C20H19N3O2S/c24-17-8-6-15(7-9-17)14-18-19(25)21-20(26-18)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h1-9,14,24H,10-13H2/b18-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -4.58808  SlogP: 3.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414063  Sterimol/B1: 2.47353  Sterimol/B2: 3.38655  Sterimol/B3: 4.61021
  Sterimol/B4: 5.05216  Sterimol/L: 20.4868 
 
 Surface and Volume Properties
  Accessible surface: 614.622  Positive charged surface: 381.031  Negative charged surface: 233.591  Volume: 341.875
  Hydrophobic surface: 452.738  Hydrophilic surface: 161.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.