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NIH-ZINC06529953

 MMsINC code: MMs02538751
Type: Neutral
Formula: C24H28N4O2S
SMILES:   S(=O)(=O)(NCC(N1CCN(CC1)Cc1ccccc1)c1cccnc1)c1ccccc1
InChI:   InChI=1/C24H28N4O2S/c29-31(30,23-11-5-2-6-12-23)26-19-24(22-10-7-13-25-18-22)28-16-14-27(15-17-28)20-21-8-3-1-4-9-21/h1-13,18,24,26H,14-17,19-20H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.58 g/mol  logS: -3.44514  SlogP: 3.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148855  Sterimol/B1: 2.40135  Sterimol/B2: 3.53212  Sterimol/B3: 6.69489
  Sterimol/B4: 8.49138  Sterimol/L: 18.5899 
 
 Surface and Volume Properties
  Accessible surface: 717.522  Positive charged surface: 456.531  Negative charged surface: 260.991  Volume: 417.75
  Hydrophobic surface: 622.827  Hydrophilic surface: 94.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02538752
NIH-ZINC06529953