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ENAMINE-ZINC05825608

 MMsINC code: MMs01641337
Type: Neutral
Formula: C21H20N4O2S
SMILES:   s1cc(c2c1nc(nc2NCCOCCO)-c1ncccc1)-c1ccccc1
InChI:   InChI=1/C21H20N4O2S/c26-11-13-27-12-10-23-20-18-16(15-6-2-1-3-7-15)14-28-21(18)25-19(24-20)17-8-4-5-9-22-17/h1-9,14,26H,10-13H2,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -6.42319  SlogP: 3.8411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731648  Sterimol/B1: 2.88863  Sterimol/B2: 4.59841  Sterimol/B3: 4.71158
  Sterimol/B4: 7.03207  Sterimol/L: 16.2034 
 
 Surface and Volume Properties
  Accessible surface: 632.429  Positive charged surface: 409.05  Negative charged surface: 219.127  Volume: 366.25
  Hydrophobic surface: 521.16  Hydrophilic surface: 111.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.