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ENAMINE-ZINC05933053

 MMsINC code: MMs01645403
Type: Neutral
Formula: C20H26N4O2S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=S)Nc2ccccc2N2CCCCC2)ccc1
InChI:   InChI=1/C20H26N4O2S2/c1-23(2)28(25,26)17-10-8-9-16(15-17)21-20(27)22-18-11-4-5-12-19(18)24-13-6-3-7-14-24/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3,(H2,21,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.586 g/mol  logS: -5.06381  SlogP: 3.7361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792941  Sterimol/B1: 2.94889  Sterimol/B2: 3.1626  Sterimol/B3: 4.51415
  Sterimol/B4: 8.7621  Sterimol/L: 16.1709 
 
 Surface and Volume Properties
  Accessible surface: 678.853  Positive charged surface: 460.098  Negative charged surface: 218.755  Volume: 392.125
  Hydrophobic surface: 543.025  Hydrophilic surface: 135.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.