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MAYBRIDGE-ZINC01040191

 MMsINC code: MMs02153613
Type: Neutral
Formula: C20H18N4O4S
SMILES:   S(=O)(C)c1cc(N2c3nc[nH]c3C(=O)N(Cc3ccc(OC)cc3)C2=O)ccc1
InChI:   InChI=1/C20H18N4O4S/c1-28-15-8-6-13(7-9-15)11-23-19(25)17-18(22-12-21-17)24(20(23)26)14-4-3-5-16(10-14)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)=73.9445 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: 0.0969728  Sterimol/B1: 2.77627  Sterimol/B2: 3.62498  Sterimol/B3: 5.52322
  Sterimol/B4: 6.86391  Sterimol/L: 18.6844 
 
 Surface and Volume Properties
  Accessible surface: 653.664  Positive charged surface: 435.436  Negative charged surface: 218.228  Volume: 360.375
  Hydrophobic surface: 484.457  Hydrophilic surface: 169.207
 
 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.