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CHEMSTAR-ZINC04122740

 MMsINC code: MMs01107373
Type: Neutral
Formula: C25H22ClN3O3S
SMILES:   Clc1ccccc1C(=O)NC(=S)Nc1cc(ccc1OC)-c1oc2c(n1)cc(cc2)C(C)C
InChI:   InChI=1/C25H22ClN3O3S/c1-14(2)15-8-11-22-20(12-15)27-24(32-22)16-9-10-21(31-3)19(13-16)28-25(33)29-23(30)17-6-4-5-7-18(17)26/h4-14H,1-3H3,(H2,28,29,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.988 g/mol  logS: -10.4231  SlogP: 6.407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221974  Sterimol/B1: 2.27199  Sterimol/B2: 4.77571  Sterimol/B3: 5.08667
  Sterimol/B4: 8.86646  Sterimol/L: 21.8673 
 
 Surface and Volume Properties
  Accessible surface: 766.004  Positive charged surface: 451.658  Negative charged surface: 314.347  Volume: 432.625
  Hydrophobic surface: 590.687  Hydrophilic surface: 175.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.