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CHEMBRIDGE-ZINC02869165

 MMsINC code: MMs00729991
Type: Neutral
Formula: C21H20N4O4S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(OC)=O)C1=NC(=O)C=C(N)N1c1cc(ccc1)C
InChI:   InChI=1/C21H20N4O4S/c1-13-4-3-5-16(10-13)25-17(22)11-18(26)24-21(25)30-12-19(27)23-15-8-6-14(7-9-15)20(28)29-2/h3-11H,12,22H2,1-2H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=102.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.481 g/mol  logS: -6.33051  SlogP: 2.65622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306901  Sterimol/B1: 2.16898  Sterimol/B2: 2.32874  Sterimol/B3: 5.54551
  Sterimol/B4: 10.0911  Sterimol/L: 19.7373 
 
 Surface and Volume Properties
  Accessible surface: 707.929  Positive charged surface: 448.783  Negative charged surface: 259.147  Volume: 383.75
  Hydrophobic surface: 488.934  Hydrophilic surface: 218.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.