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CHEMSTAR-ZINC04122742

 MMsINC code: MMs01107375
Type: Neutral
Formula: C25H22ClN3O3S
SMILES:   Clc1cc(ccc1)C(=O)NC(=S)Nc1cc(ccc1OC)-c1oc2c(n1)cc(cc2)C(C)C
InChI:   InChI=1/C25H22ClN3O3S/c1-14(2)15-7-10-22-20(12-15)27-24(32-22)17-8-9-21(31-3)19(13-17)28-25(33)29-23(30)16-5-4-6-18(26)11-16/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)=164.454 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: 0.021987  Sterimol/B1: 2.61133  Sterimol/B2: 4.79227  Sterimol/B3: 4.85246
  Sterimol/B4: 8.85677  Sterimol/L: 22.2566 
 
 Surface and Volume Properties
  Accessible surface: 774.645  Positive charged surface: 443.662  Negative charged surface: 330.983  Volume: 433.75
  Hydrophobic surface: 590.358  Hydrophilic surface: 184.287
 
 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.