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PUBCHEM-ZINC01110342

 MMsINC code: MMs02771935
Type: Neutral
Formula: C19H20N4O2S
SMILES:   s1c2cc(NC(=O)Nc3ccc(N4CCOCC4)cc3)ccc2nc1C
InChI:   InChI=1/C19H20N4O2S/c1-13-20-17-7-4-15(12-18(17)26-13)22-19(24)21-14-2-5-16(6-3-14)23-8-10-25-11-9-23/h2-7,12H,8-11H2,1H3,(H2,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -4.14834  SlogP: 4.08532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201231  Sterimol/B1: 2.48733  Sterimol/B2: 2.81463  Sterimol/B3: 3.31112
  Sterimol/B4: 7.37475  Sterimol/L: 19.7367 
 
 Surface and Volume Properties
  Accessible surface: 631.744  Positive charged surface: 418.444  Negative charged surface: 213.3  Volume: 340.75
  Hydrophobic surface: 523.774  Hydrophilic surface: 107.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.