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CHEMSTAR-ZINC04121930

 MMsINC code: MMs01106889
Type: Neutral
Formula: C23H21Cl2N3O2S
SMILES:   Clc1cc(ccc1C)C(=O)Nc1cc(Cl)c(N2CCN(CC2)C(=O)c2sccc2)cc1
InChI:   InChI=1/C23H21Cl2N3O2S/c1-15-4-5-16(13-18(15)24)22(29)26-17-6-7-20(19(25)14-17)27-8-10-28(11-9-27)23(30)21-3-2-12-31-21/h2-7,12-14H,8-11H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.412 g/mol  logS: -6.70132  SlogP: 5.57802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322745  Sterimol/B1: 3.56079  Sterimol/B2: 4.00784  Sterimol/B3: 4.26615
  Sterimol/B4: 6.34402  Sterimol/L: 21.241 
 
 Surface and Volume Properties
  Accessible surface: 730.528  Positive charged surface: 361.929  Negative charged surface: 368.599  Volume: 415.5
  Hydrophobic surface: 648.911  Hydrophilic surface: 81.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.