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CHEMDIV-ZINC04900899

 MMsINC code: MMs00962055
Type: Neutral
Formula: C21H17ClN2O2S
SMILES:   Clc1cc(N(C(=O)c2sc3nc4c(cc(OC)cc4)cc3c2)CC)ccc1
InChI:   InChI=1/C21H17ClN2O2S/c1-3-24(16-6-4-5-15(22)12-16)21(25)19-11-14-9-13-10-17(26-2)7-8-18(13)23-20(14)27-19/h4-12H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.898 g/mol  logS: -7.36715  SlogP: 5.7782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00993169  Sterimol/B1: 2.06115  Sterimol/B2: 2.51361  Sterimol/B3: 3.54018
  Sterimol/B4: 6.47707  Sterimol/L: 21.1449 
 
 Surface and Volume Properties
  Accessible surface: 621.479  Positive charged surface: 330.966  Negative charged surface: 280.432  Volume: 353
  Hydrophobic surface: 536.417  Hydrophilic surface: 85.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.