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CHEMBLOCK-ZINC04727218

 MMsINC code: MMs00574260
Type: Neutral
Formula: C19H20N4O4S
SMILES:   s1cc(cc1C1C2=C(OC(N)=C1C(OCC)=O)CCCC2=O)Cn1ncnc1
InChI:   InChI=1/C19H20N4O4S/c1-2-26-19(25)17-16(15-12(24)4-3-5-13(15)27-18(17)20)14-6-11(8-28-14)7-23-10-21-9-22-23/h6,8-10,16H,2-5,7,20H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -3.94188  SlogP: 2.5086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.095149  Sterimol/B1: 2.31279  Sterimol/B2: 3.75971  Sterimol/B3: 3.99246
  Sterimol/B4: 8.84679  Sterimol/L: 15.575 
 
 Surface and Volume Properties
  Accessible surface: 613.238  Positive charged surface: 419.846  Negative charged surface: 193.392  Volume: 357.875
  Hydrophobic surface: 421.837  Hydrophilic surface: 191.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.