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IBS-ZINC06163797

 MMsINC code: MMs01957329
Type: Neutral
Formula: C20H23N3O2S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1)-c1nc2n(C=C(C=C2)C)c1
InChI:   InChI=1/C20H23N3O2S/c1-15-5-4-10-23(13-15)26(24,25)18-7-3-6-17(11-18)19-14-22-12-16(2)8-9-20(22)21-19/h3,6-9,11-12,14-15H,4-5,10,13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -3.89733  SlogP: 3.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798839  Sterimol/B1: 3.51902  Sterimol/B2: 4.20255  Sterimol/B3: 5.80259
  Sterimol/B4: 6.04919  Sterimol/L: 17.8952 
 
 Surface and Volume Properties
  Accessible surface: 619.961  Positive charged surface: 372.757  Negative charged surface: 247.204  Volume: 353.125
  Hydrophobic surface: 512.385  Hydrophilic surface: 107.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.