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CHEMDIV-ZINC06798936

 MMsINC code: MMs01027312
Type: Neutral
Formula: C21H23ClN2O3S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCCOCC)cc(OC)cc3)cc1
InChI:   InChI=1/C21H23ClN2O3S/c1-3-27-12-4-11-23-21(25)19-20(28-16-8-5-14(22)6-9-16)17-10-7-15(26-2)13-18(17)24-19/h5-10,13,24H,3-4,11-12H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.945 g/mol  logS: -6.27538  SlogP: 5.1375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483073  Sterimol/B1: 4.0676  Sterimol/B2: 4.64917  Sterimol/B3: 5.0069
  Sterimol/B4: 9.15251  Sterimol/L: 19.8452 
 
 Surface and Volume Properties
  Accessible surface: 725.226  Positive charged surface: 451.288  Negative charged surface: 270.868  Volume: 389.75
  Hydrophobic surface: 631.68  Hydrophilic surface: 93.546
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.