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PUBCHEM-ZINC03452952

 MMsINC code: MMs03014306
Type: Neutral
Formula: C20H21N5O2S
SMILES:   S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1nncn1-c1ccccc1
InChI:   InChI=1/C20H21N5O2S/c26-19(14-28-20-23-21-15-25(20)18-4-2-1-3-5-18)22-16-6-8-17(9-7-16)24-10-12-27-13-11-24/h1-9,15H,10-14H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.487 g/mol  logS: -5.53971  SlogP: 2.8347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269754  Sterimol/B1: 2.48559  Sterimol/B2: 2.99909  Sterimol/B3: 3.69399
  Sterimol/B4: 7.78373  Sterimol/L: 20.1129 
 
 Surface and Volume Properties
  Accessible surface: 672.93  Positive charged surface: 437.227  Negative charged surface: 235.704  Volume: 369
  Hydrophobic surface: 531.467  Hydrophilic surface: 141.463
 
 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: no related molecules available.