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COMGENEX-ZINC04780343

 MMsINC code: MMs01159501
Type: Neutral
Formula: C18H20Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNCCC
InChI:   InChI=1/C18H20Cl2N2OS/c1-2-7-21-11-17(23)22-8-5-16-14(6-9-24-16)18(22)13-4-3-12(19)10-15(13)20/h3-4,6,9-10,18,21H,2,5,7-8,11H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.343 g/mol  logS: -4.94796  SlogP: 4.62407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886285  Sterimol/B1: 3.53287  Sterimol/B2: 3.9952  Sterimol/B3: 6.14707
  Sterimol/B4: 6.33867  Sterimol/L: 15.9943 
 
 Surface and Volume Properties
  Accessible surface: 610.455  Positive charged surface: 330.258  Negative charged surface: 280.198  Volume: 344.625
  Hydrophobic surface: 554.198  Hydrophilic surface: 56.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.