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COMGENEX-ZINC04752152

 MMsINC code: MMs01156978
Type: Neutral
Formula: C20H26ClN5OS
SMILES:   Clc1nc(SCc2ccc(cc2)C(=O)NCCN(C)C)nc(N2CCCC2)c1
InChI:   InChI=1/C20H26ClN5OS/c1-25(2)12-9-22-19(27)16-7-5-15(6-8-16)14-28-20-23-17(21)13-18(24-20)26-10-3-4-11-26/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,27)

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Potential Energy
Epot(MMFF94)=88.0532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.981 g/mol  logS: -5.5594  SlogP: 3.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340149  Sterimol/B1: 2.72036  Sterimol/B2: 3.54655  Sterimol/B3: 5.3022
  Sterimol/B4: 7.19269  Sterimol/L: 22.6339 
 
 Surface and Volume Properties
  Accessible surface: 740.503  Positive charged surface: 500.668  Negative charged surface: 239.836  Volume: 396.875
  Hydrophobic surface: 605.309  Hydrophilic surface: 135.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01156979
COMGENEX-ZINC04752152