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ENAMINE-ZINC04549244

 MMsINC code: MMs01546915
Type: Neutral
Formula: C22H23N5O2S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C#N)C)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C22H23N5O2S/c1-14(2)27-20(17-7-11-19(29-4)12-8-17)25-26-22(27)30-15(3)21(28)24-18-9-5-16(13-23)6-10-18/h5-12,14-15H,1-4H3,(H,24,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.525 g/mol  logS: -7.56556  SlogP: 4.62108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379196  Sterimol/B1: 2.52724  Sterimol/B2: 3.03842  Sterimol/B3: 4.74031
  Sterimol/B4: 6.76274  Sterimol/L: 24.1155 
 
 Surface and Volume Properties
  Accessible surface: 709.991  Positive charged surface: 424.962  Negative charged surface: 285.029  Volume: 397.875
  Hydrophobic surface: 487.373  Hydrophilic surface: 222.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.