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PUBCHEM-ZINC06172854

 MMsINC code: MMs03579602
Type: Neutral
Formula: C21H21ClN2O3S
SMILES:   Clc1ccc(NC(=S)NC(=O)\C=C/c2ccccc2)cc1C(OCCCC)=O
InChI:   InChI=1/C21H21ClN2O3S/c1-2-3-13-27-20(26)17-14-16(10-11-18(17)22)23-21(28)24-19(25)12-9-15-7-5-4-6-8-15/h4-12,14H,2-3,13H2,1H3,(H2,23,24,25,28)/b12-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.929 g/mol  logS: -7.4844  SlogP: 4.8233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589237  Sterimol/B1: 2.36917  Sterimol/B2: 2.51794  Sterimol/B3: 4.53289
  Sterimol/B4: 12.0875  Sterimol/L: 15.1666 
 
 Surface and Volume Properties
  Accessible surface: 697.147  Positive charged surface: 406.388  Negative charged surface: 290.76  Volume: 383
  Hydrophobic surface: 556.817  Hydrophilic surface: 140.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.