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ENAMINE-ZINC03331518

 MMsINC code: MMs01377043
Type: Tautomer
Formula: C21H22N6O3S
SMILES:   S1C(CC(=O)Nc2cc(ccc2)C(=O)N2CCN(CC2)c2ncccc2)C(=O)N=C1N
InChI:   InChI=1/C21H22N6O3S/c22-21-25-19(29)16(31-21)13-18(28)24-15-5-3-4-14(12-15)20(30)27-10-8-26(9-11-27)17-6-1-2-7-23-17/h1-7,12,16H,8-11,13H2,(H,24,28)(H2,22,25,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.512 g/mol  logS: -4.39006  SlogP: 1.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561198  Sterimol/B1: 3.4349  Sterimol/B2: 3.43727  Sterimol/B3: 4.327
  Sterimol/B4: 8.49093  Sterimol/L: 18.6622 
 
 Surface and Volume Properties
  Accessible surface: 707.314  Positive charged surface: 459.963  Negative charged surface: 247.351  Volume: 391
  Hydrophobic surface: 436.584  Hydrophilic surface: 270.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01377042
ENAMINE-ZINC03331518