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CHEMDIV-ZINC05109228

 MMsINC code: MMs00990003
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CCCC(=O)NC(CCc2ccccc2)C)cc1
InChI:   InChI=1/C23H26N4O2S/c1-16(10-11-18-7-4-3-5-8-18)24-22(28)9-6-13-26-23(29)20-15-21-19(12-14-30-21)27(20)17(2)25-26/h3-5,7-8,12,14-16H,6,9-11,13H2,1-2H3,(H,24,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=77.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -4.74921  SlogP: 4.25777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041794  Sterimol/B1: 2.19079  Sterimol/B2: 3.30562  Sterimol/B3: 4.34941
  Sterimol/B4: 7.78023  Sterimol/L: 23.1332 
 
 Surface and Volume Properties
  Accessible surface: 734.407  Positive charged surface: 429.668  Negative charged surface: 304.739  Volume: 408.125
  Hydrophobic surface: 622.179  Hydrophilic surface: 112.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.