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NIH-ZINC06559629

 MMsINC code: MMs02540786
Type: Neutral
Formula: C22H26N4O4S2
SMILES:   s1c2c(CCN(C2)C(C)C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C22H26N4O4S2/c1-15(2)25-8-7-18-19(13-23)22(31-20(18)14-25)24-21(27)16-3-5-17(6-4-16)32(28,29)26-9-11-30-12-10-26/h3-6,15H,7-12,14H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=113.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.606 g/mol  logS: -4.73851  SlogP: 2.92585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307478  Sterimol/B1: 2.53558  Sterimol/B2: 3.11184  Sterimol/B3: 4.54835
  Sterimol/B4: 7.47886  Sterimol/L: 21.6424 
 
 Surface and Volume Properties
  Accessible surface: 736.035  Positive charged surface: 470.104  Negative charged surface: 265.931  Volume: 424.125
  Hydrophobic surface: 524.808  Hydrophilic surface: 211.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02540787
NIH-ZINC06559629