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ENAMINE-ZINC03215708

 MMsINC code: MMs01309805
Type: Neutral
Formula: C21H18N4O3S
SMILES:   s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)Nc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C21H18N4O3S/c26-19(22-14-4-6-15(7-5-14)24-9-11-28-12-10-24)17-13-16-20(29-17)23-18-3-1-2-8-25(18)21(16)27/h1-8,13H,9-12H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -5.3195  SlogP: 3.4063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135801  Sterimol/B1: 2.96937  Sterimol/B2: 3.14505  Sterimol/B3: 3.47029
  Sterimol/B4: 4.81009  Sterimol/L: 21.7714 
 
 Surface and Volume Properties
  Accessible surface: 651.929  Positive charged surface: 382.39  Negative charged surface: 269.539  Volume: 361.75
  Hydrophobic surface: 526.314  Hydrophilic surface: 125.615
 
 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.