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CHEMDIV-ZINC02858434

 MMsINC code: MMs00888384
Type: Neutral
Formula: C24H24N4O2S
SMILES:   S(=O)(=O)(Nc1cc2nc3n(CCN(C3)Cc3ccccc3)c2cc1)c1ccc(cc1)C
InChI:   InChI=1/C24H24N4O2S/c1-18-7-10-21(11-8-18)31(29,30)26-20-9-12-23-22(15-20)25-24-17-27(13-14-28(23)24)16-19-5-3-2-4-6-19/h2-12,15,26H,13-14,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.548 g/mol  logS: -5.45436  SlogP: 4.96052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948905  Sterimol/B1: 2.09064  Sterimol/B2: 2.86345  Sterimol/B3: 5.17846
  Sterimol/B4: 8.9224  Sterimol/L: 16.3968 
 
 Surface and Volume Properties
  Accessible surface: 707.905  Positive charged surface: 429.21  Negative charged surface: 278.694  Volume: 407
  Hydrophobic surface: 590.375  Hydrophilic surface: 117.53
 
 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: 0
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Ions/Tautomers related molecules


MMs00888385
CHEMDIV-ZINC02858434