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ENAMINE-ZINC06111103

 MMsINC code: MMs01656557
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1c2N=CN(CC(=O)NCC(=O)Nc3c(cccc3C)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H22N4O3S/c1-11-6-5-7-12(2)18(11)23-15(25)8-21-16(26)9-24-10-22-19-17(20(24)27)13(3)14(4)28-19/h5-7,10H,8-9H2,1-4H3,(H,21,26)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.91055  SlogP: 2.85228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283158  Sterimol/B1: 2.66089  Sterimol/B2: 3.41202  Sterimol/B3: 3.42045
  Sterimol/B4: 7.30888  Sterimol/L: 21.1411 
 
 Surface and Volume Properties
  Accessible surface: 667.797  Positive charged surface: 404.639  Negative charged surface: 263.158  Volume: 370.375
  Hydrophobic surface: 528.44  Hydrophilic surface: 139.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.