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PUBCHEM-ZINC06363972

 MMsINC code: MMs03688125
Type: Neutral
Formula: C19H23N3O2S
SMILES:   s1ccnc1N(C(=O)c1ccc(cc1)C(C)(C)C)CN1CCCC1=O
InChI:   InChI=1/C19H23N3O2S/c1-19(2,3)15-8-6-14(7-9-15)17(24)22(18-20-10-12-25-18)13-21-11-4-5-16(21)23/h6-10,12H,4-5,11,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -4.74444  SlogP: 3.6673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640312  Sterimol/B1: 2.75897  Sterimol/B2: 4.56334  Sterimol/B3: 5.05494
  Sterimol/B4: 5.49272  Sterimol/L: 15.9765 
 
 Surface and Volume Properties
  Accessible surface: 588.747  Positive charged surface: 386.32  Negative charged surface: 202.428  Volume: 340.625
  Hydrophobic surface: 461.518  Hydrophilic surface: 127.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.