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COMGENEX-ZINC04717747

 MMsINC code: MMs01155047
Type: Neutral
Formula: C19H22Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNCCCOC
InChI:   InChI=1/C19H22Cl2N2O2S/c1-25-9-2-7-22-12-18(24)23-8-5-17-15(6-10-26-17)19(23)14-4-3-13(20)11-16(14)21/h3-4,6,10-11,19,22H,2,5,7-9,12H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.369 g/mol  logS: -4.76339  SlogP: 4.25057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636852  Sterimol/B1: 3.41405  Sterimol/B2: 5.22812  Sterimol/B3: 5.8409
  Sterimol/B4: 7.14219  Sterimol/L: 18.4937 
 
 Surface and Volume Properties
  Accessible surface: 659.159  Positive charged surface: 392.048  Negative charged surface: 267.112  Volume: 370.125
  Hydrophobic surface: 622.262  Hydrophilic surface: 36.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.