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IBS-ZINC02367665

 MMsINC code: MMs01845078
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S1\C(=C\c2ccc(OCCCC)cc2)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C20H25N3O3S/c1-3-4-13-26-17-7-5-16(6-8-17)14-18-19(25)21-20(27-18)23-11-9-22(10-12-23)15(2)24/h5-8,14H,3-4,9-13H2,1-2H3/b18-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -4.3968  SlogP: 2.9999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189115  Sterimol/B1: 2.77378  Sterimol/B2: 3.19362  Sterimol/B3: 4.0179
  Sterimol/B4: 5.569  Sterimol/L: 24.0801 
 
 Surface and Volume Properties
  Accessible surface: 685.72  Positive charged surface: 466.139  Negative charged surface: 219.581  Volume: 370
  Hydrophobic surface: 517.229  Hydrophilic surface: 168.491
 
 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.