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CHEMDIV-ZINC05183275

 MMsINC code: MMs00994458
Type: Neutral
Formula: C21H18N4O3S
SMILES:   s1c2N=NN(C(C(=O)Nc3ccccc3OC)C)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C21H18N4O3S/c1-13(19(26)22-16-10-6-7-11-17(16)28-2)25-21(27)15-12-18(29-20(15)23-24-25)14-8-4-3-5-9-14/h3-13H,1-2H3,(H,22,26)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -6.48893  SlogP: 4.9054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036939  Sterimol/B1: 2.30073  Sterimol/B2: 3.7611  Sterimol/B3: 4.50054
  Sterimol/B4: 8.04675  Sterimol/L: 20.872 
 
 Surface and Volume Properties
  Accessible surface: 664.881  Positive charged surface: 356.549  Negative charged surface: 308.333  Volume: 367
  Hydrophobic surface: 578.036  Hydrophilic surface: 86.845
 
 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.