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CHEMSTAR-ZINC02305747

 MMsINC code: MMs01080919
Type: Neutral
Formula: C20H19Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)Nc1sc(nn1)COc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H19Cl2N3O2S/c1-20(2,3)13-5-7-14(8-6-13)27-11-17-24-25-19(28-17)23-18(26)12-4-9-15(21)16(22)10-12/h4-10H,11H2,1-3H3,(H,23,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.363 g/mol  logS: -8.43134  SlogP: 6.2401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287593  Sterimol/B1: 3.40315  Sterimol/B2: 3.4141  Sterimol/B3: 3.80845
  Sterimol/B4: 5.15455  Sterimol/L: 23.4133 
 
 Surface and Volume Properties
  Accessible surface: 707.832  Positive charged surface: 321.505  Negative charged surface: 386.328  Volume: 380.625
  Hydrophobic surface: 549.298  Hydrophilic surface: 158.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.