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CHEMDIV-ZINC03008446

 MMsINC code: MMs00901478
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccccc3C)c2NC(=O)C2CCCCC2)C1
InChI:   InChI=1/C19H23N3O3S/c1-13-7-5-6-10-17(13)22-18(15-11-26(24,25)12-16(15)21-22)20-19(23)14-8-3-2-4-9-14/h5-7,10,14H,2-4,8-9,11-12H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -4.42718  SlogP: 3.66072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996557  Sterimol/B1: 2.47198  Sterimol/B2: 4.66881  Sterimol/B3: 5.62646
  Sterimol/B4: 8.4491  Sterimol/L: 14.5196 
 
 Surface and Volume Properties
  Accessible surface: 611.151  Positive charged surface: 383.32  Negative charged surface: 227.83  Volume: 344.5
  Hydrophobic surface: 508.114  Hydrophilic surface: 103.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.