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COMGENEX-ZINC04878242

 MMsINC code: MMs01165620
Type: Neutral
Formula: C18H21Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)N(CCCCCC)CC(=O)Nc1sccn1
InChI:   InChI=1/C18H21Cl2N3O2S/c1-2-3-4-5-9-23(12-16(24)22-18-21-8-10-26-18)17(25)13-6-7-14(19)15(20)11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=80.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.357 g/mol  logS: -6.43604  SlogP: 5.1111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052306  Sterimol/B1: 2.56193  Sterimol/B2: 4.21184  Sterimol/B3: 5.85133
  Sterimol/B4: 8.61044  Sterimol/L: 17.1135 
 
 Surface and Volume Properties
  Accessible surface: 670.888  Positive charged surface: 364.661  Negative charged surface: 306.227  Volume: 367.75
  Hydrophobic surface: 559.795  Hydrophilic surface: 111.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.