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ENAMINE-ZINC03333147

 MMsINC code: MMs01378030
Type: Neutral
Formula: C24H21N3O2S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ccccc1O
InChI:   InChI=1/C24H21N3O2S/c28-22-9-4-3-8-21(22)26-11-13-27(14-12-26)24(29)18-16-20(23-10-5-15-30-23)25-19-7-2-1-6-17(18)19/h1-10,15-16,28H,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -5.53993  SlogP: 4.6313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12178  Sterimol/B1: 2.50652  Sterimol/B2: 3.89447  Sterimol/B3: 4.82593
  Sterimol/B4: 11.2226  Sterimol/L: 16.4602 
 
 Surface and Volume Properties
  Accessible surface: 678.223  Positive charged surface: 386.234  Negative charged surface: 287.604  Volume: 390.5
  Hydrophobic surface: 577.291  Hydrophilic surface: 100.932
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.