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IBS-ZINC01270083

MMsINC code: MMs01765304

Type: Neutral
Formula: C21H19N3O2S
SMILES:   S(CC(=O)Nc1c2c(ccc1)cccc2)c1[nH]c2cc(OCC)ccc2n1
InChI:   InChI=1/C21H19N3O2S/c1-2-26-15-10-11-18-19(12-15)24-21(23-18)27-13-20(25)22-17-9-5-7-14-6-3-4-8-16(14)17/h3-12H,2,13H2,1H3,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -7.67962  SlogP: 4.8456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00809923  Sterimol/B1: 2.58621  Sterimol/B2: 2.74543  Sterimol/B3: 4.67775
  Sterimol/B4: 5.26122  Sterimol/L: 22.1522 
 
 Surface and Volume Properties
  Accessible surface: 664.611  Positive charged surface: 389.838  Negative charged surface: 264.172  Volume: 355.125
  Hydrophobic surface: 509.682  Hydrophilic surface: 154.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.