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CHEMDIV-ZINC02479460

 MMsINC code: MMs00880023
Type: Neutral
Formula: C21H18ClN3OS
SMILES:   Clc1ccc(Oc2ccc(Nc3nc(nc4sc(C)c(c34)C)C)cc2)cc1
InChI:   InChI=1/C21H18ClN3OS/c1-12-13(2)27-21-19(12)20(23-14(3)24-21)25-16-6-10-18(11-7-16)26-17-8-4-15(22)5-9-17/h4-11H,1-3H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.914 g/mol  logS: -7.4674  SlogP: 6.80586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619583  Sterimol/B1: 2.28677  Sterimol/B2: 3.91955  Sterimol/B3: 4.87159
  Sterimol/B4: 8.53117  Sterimol/L: 18.8305 
 
 Surface and Volume Properties
  Accessible surface: 650.88  Positive charged surface: 324.706  Negative charged surface: 320.086  Volume: 361.875
  Hydrophobic surface: 605.174  Hydrophilic surface: 45.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.