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ENAMINE-ZINC05102671

 MMsINC code: MMs01585922
Type: Neutral
Formula: C21H19N3O3S
SMILES:   s1c2c(nc1COC(=O)C1=NN(CC(C)C)C(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C21H19N3O3S/c1-13(2)11-24-20(25)15-8-4-3-7-14(15)19(23-24)21(26)27-12-18-22-16-9-5-6-10-17(16)28-18/h3-10,13H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -5.50921  SlogP: 4.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505885  Sterimol/B1: 2.06273  Sterimol/B2: 3.77262  Sterimol/B3: 3.98999
  Sterimol/B4: 10.5522  Sterimol/L: 17.7768 
 
 Surface and Volume Properties
  Accessible surface: 666.878  Positive charged surface: 391.688  Negative charged surface: 275.19  Volume: 359.5
  Hydrophobic surface: 536.067  Hydrophilic surface: 130.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.