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COMGENEX-ZINC04561209

 MMsINC code: MMs01146275
Type: Neutral
Formula: C18H20Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNCCOC
InChI:   InChI=1/C18H20Cl2N2O2S/c1-24-8-6-21-11-17(23)22-7-4-16-14(5-9-25-16)18(22)13-3-2-12(19)10-15(13)20/h2-3,5,9-10,18,21H,4,6-8,11H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.342 g/mol  logS: -4.56162  SlogP: 3.86047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105274  Sterimol/B1: 2.62387  Sterimol/B2: 5.0794  Sterimol/B3: 5.93937
  Sterimol/B4: 6.51789  Sterimol/L: 16.3989 
 
 Surface and Volume Properties
  Accessible surface: 630.92  Positive charged surface: 375.76  Negative charged surface: 255.16  Volume: 354.125
  Hydrophobic surface: 594.164  Hydrophilic surface: 36.756
 
 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.