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CHEMDIV-ZINC04793024

 MMsINC code: MMs00956696
Type: Neutral
Formula: C28H25ClN6O2S
SMILES:   Clc1ccc(cc1)-c1c2c(sc(C(=O)Nc3[nH]nc(c3)C)c2N)nc(C)c1C(=O)Nc
1ccc(cc1C)C
InChI:   InChI=1/C28H25ClN6O2S/c1-13-5-10-19(14(2)11-13)32-26(36)21-16(4)31-28-23(22(21)17-6-8-18(29)9-7-17)24(30)25(38-28)27(37)33-20-12-15(3)34-35-20/h5-12H,30H2,1-4H3,(H,32,36)(H2,33,34,35,37)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.067 g/mol  logS: -9.37459  SlogP: 6.66028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433091  Sterimol/B1: 4.26443  Sterimol/B2: 4.87129  Sterimol/B3: 6.18082
  Sterimol/B4: 7.43618  Sterimol/L: 22.8328 
 
 Surface and Volume Properties
  Accessible surface: 820.665  Positive charged surface: 441.232  Negative charged surface: 374.185  Volume: 489.25
  Hydrophobic surface: 666.107  Hydrophilic surface: 154.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.