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MAYBRIDGE-ZINC01036556

 MMsINC code: MMs02151810
Type: Neutral
Formula: C19H17N3O2S
SMILES:   s1c2c(NC(=O)CN(c3ccccc3C)C2=O)c2c1nc(cc2C)C
InChI:   InChI=1/C19H17N3O2S/c1-10-6-4-5-7-13(10)22-9-14(23)21-16-15-11(2)8-12(3)20-18(15)25-17(16)19(22)24/h4-8H,9H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -5.7073  SlogP: 3.82046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055988  Sterimol/B1: 2.46238  Sterimol/B2: 2.95692  Sterimol/B3: 4.87576
  Sterimol/B4: 6.04444  Sterimol/L: 17.2409 
 
 Surface and Volume Properties
  Accessible surface: 564.052  Positive charged surface: 301.246  Negative charged surface: 257.624  Volume: 320.625
  Hydrophobic surface: 468.118  Hydrophilic surface: 95.934
 
 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.