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CHEMBLOCK-ZINC01440759

 MMsINC code: MMs00526542
Type: Neutral
Formula: C22H24N4O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)C1=NC(=O)C=C(N)N1CCc1ccccc1
InChI:   InChI=1/C22H24N4O2S/c1-16(18-10-6-3-7-11-18)24-21(28)15-29-22-25-20(27)14-19(23)26(22)13-12-17-8-4-2-5-9-17/h2-11,14,16H,12-13,15,23H2,1H3,(H,24,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=53.3304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -5.75162  SlogP: 2.93347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284345  Sterimol/B1: 2.25177  Sterimol/B2: 4.29927  Sterimol/B3: 5.0188
  Sterimol/B4: 8.74552  Sterimol/L: 19.9356 
 
 Surface and Volume Properties
  Accessible surface: 711.775  Positive charged surface: 413.594  Negative charged surface: 298.181  Volume: 393
  Hydrophobic surface: 516.876  Hydrophilic surface: 194.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.