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MAYBRIDGE-ZINC01034854

 MMsINC code: MMs02151002
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c2c(cc1CNC(=O)c1ccc(nc1)N1CCOCC1)cccc2
InChI:   InChI=1/C19H19N3O2S/c23-19(21-13-16-11-14-3-1-2-4-17(14)25-16)15-5-6-18(20-12-15)22-7-9-24-10-8-22/h1-6,11-12H,7-10,13H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.22427  SlogP: 3.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402756  Sterimol/B1: 3.01019  Sterimol/B2: 3.14449  Sterimol/B3: 4.88769
  Sterimol/B4: 7.2094  Sterimol/L: 18.4548 
 
 Surface and Volume Properties
  Accessible surface: 628.408  Positive charged surface: 412.297  Negative charged surface: 210.576  Volume: 331.75
  Hydrophobic surface: 543.65  Hydrophilic surface: 84.758
 
 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.