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CHEMDIV-ZINC06749839

 MMsINC code: MMs01012588
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1cccc1CCNC(=O)CN1N=C(n2c(cc3c2cccc3OC)C1=O)CC
InChI:   InChI=1/C21H22N4O3S/c1-3-19-23-24(13-20(26)22-10-9-14-6-5-11-29-14)21(27)17-12-15-16(25(17)19)7-4-8-18(15)28-2/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -4.57281  SlogP: 3.09767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588684  Sterimol/B1: 2.40851  Sterimol/B2: 3.84977  Sterimol/B3: 4.58784
  Sterimol/B4: 9.6195  Sterimol/L: 20.0918 
 
 Surface and Volume Properties
  Accessible surface: 701.604  Positive charged surface: 434.753  Negative charged surface: 260.89  Volume: 383
  Hydrophobic surface: 569.749  Hydrophilic surface: 131.855
 
 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.