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COMGENEX-ZINC06696728

MMsINC code: MMs01188548

Type: Ionized
Formula: C20H25ClN5OS+
SMILES:   Clc1ccc(cc1)-c1nc2SC(=Cn2c1C[NH+]1CCN(CC1)C(=O)N(C)C)C
InChI:   InChI=1/C20H24ClN5OS/c1-14-12-26-17(13-24-8-10-25(11-9-24)20(27)23(2)3)18(22-19(26)28-14)15-4-6-16(21)7-5-15/h4-7,12H,8-11,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.973 g/mol  logS: -4.48496  SlogP: 2.776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146969  Sterimol/B1: 2.22695  Sterimol/B2: 3.11877  Sterimol/B3: 4.71063
  Sterimol/B4: 11.8589  Sterimol/L: 16.5344 
 
 Surface and Volume Properties
  Accessible surface: 676.606  Positive charged surface: 433.252  Negative charged surface: 243.354  Volume: 395.5
  Hydrophobic surface: 603.019  Hydrophilic surface: 73.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs01188547
COMGENEX-ZINC06696728