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IBS-ZINC02354037

 MMsINC code: MMs01841305
Type: Neutral
Formula: C19H22N4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2cc(cc(c2)C)C)n1CC
InChI:   InChI=1/C19H22N4OS2/c1-4-23-17(11-16-6-5-7-25-16)21-22-19(23)26-12-18(24)20-15-9-13(2)8-14(3)10-15/h5-10H,4,11-12H2,1-3H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.544 g/mol  logS: -6.21343  SlogP: 4.56431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747446  Sterimol/B1: 2.00447  Sterimol/B2: 2.63173  Sterimol/B3: 6.22913
  Sterimol/B4: 7.45707  Sterimol/L: 19.6408 
 
 Surface and Volume Properties
  Accessible surface: 679.967  Positive charged surface: 390.435  Negative charged surface: 289.532  Volume: 369.25
  Hydrophobic surface: 537.339  Hydrophilic surface: 142.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.