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ENAMINE-ZINC05867460

 MMsINC code: MMs01643852
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(NC(=O)c2cc(nc3c2cccc3)C)ccc1
InChI:   InChI=1/C21H21N3O3S/c1-15-13-19(18-9-2-3-10-20(18)22-15)21(25)23-16-7-6-8-17(14-16)28(26,27)24-11-4-5-12-24/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.72274  SlogP: 3.58002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357114  Sterimol/B1: 1.969  Sterimol/B2: 3.65225  Sterimol/B3: 4.50615
  Sterimol/B4: 9.16241  Sterimol/L: 18.1074 
 
 Surface and Volume Properties
  Accessible surface: 650.598  Positive charged surface: 391.544  Negative charged surface: 253.938  Volume: 362.625
  Hydrophobic surface: 545.1  Hydrophilic surface: 105.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.