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ENAMINE-ZINC03311881

 MMsINC code: MMs01364474
Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(CC(=O)c1ccc(cc1)CC)c1nnc(n1N)COc1ccc(OC)cc1
InChI:   InChI=1/C20H22N4O3S/c1-3-14-4-6-15(7-5-14)18(25)13-28-20-23-22-19(24(20)21)12-27-17-10-8-16(26-2)9-11-17/h4-11H,3,12-13,21H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -6.37532  SlogP: 3.38327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211255  Sterimol/B1: 2.21996  Sterimol/B2: 3.41277  Sterimol/B3: 3.61967
  Sterimol/B4: 6.55516  Sterimol/L: 24.5577 
 
 Surface and Volume Properties
  Accessible surface: 716.74  Positive charged surface: 437.205  Negative charged surface: 279.535  Volume: 373.75
  Hydrophobic surface: 500.371  Hydrophilic surface: 216.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.