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MAYBRIDGE-ZINC01040219

 MMsINC code: MMs02153633
Type: Neutral
Formula: C20H18N4O4S
SMILES:   S(=O)(C)c1ccccc1N1c2nc[nH]c2C(=O)N(Cc2ccc(OC)cc2)C1=O
InChI:   InChI=1/C20H18N4O4S/c1-28-14-9-7-13(8-10-14)11-23-19(25)17-18(22-12-21-17)24(20(23)26)15-5-3-4-6-16(15)29(2)27/h3-10,12H,11H2,1-2H3,(H,21,22)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.454 g/mol  logS: -4.72663  SlogP: 3.3362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145857  Sterimol/B1: 2.77334  Sterimol/B2: 3.96723  Sterimol/B3: 5.69425
  Sterimol/B4: 6.73808  Sterimol/L: 15.9175 
 
 Surface and Volume Properties
  Accessible surface: 596.697  Positive charged surface: 412.067  Negative charged surface: 184.63  Volume: 360.75
  Hydrophobic surface: 454.988  Hydrophilic surface: 141.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.