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CHEMDIV-ZINC00958868

 MMsINC code: MMs00860556
Type: Neutral
Formula: C19H20N4O4S
SMILES:   s1c2CCCCc2c2c1N=NN(CC(=O)Nc1cc(OC)ccc1OC)C2=O
InChI:   InChI=1/C19H20N4O4S/c1-26-11-7-8-14(27-2)13(9-11)20-16(24)10-23-19(25)17-12-5-3-4-6-15(12)28-18(17)21-22-23/h7-9H,3-6,10H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=110.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -4.90573  SlogP: 3.73724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900857  Sterimol/B1: 2.55189  Sterimol/B2: 3.68735  Sterimol/B3: 5.49817
  Sterimol/B4: 9.3306  Sterimol/L: 16.9763 
 
 Surface and Volume Properties
  Accessible surface: 654.409  Positive charged surface: 454.158  Negative charged surface: 200.251  Volume: 355.5
  Hydrophobic surface: 571.107  Hydrophilic surface: 83.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.