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CHEMDIV-ZINC03008516

 MMsINC code: MMs00901529
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)CCCC)C1
InChI:   InChI=1/C17H21N3O3S/c1-3-4-5-16(21)18-17-14-10-24(22,23)11-15(14)19-20(17)13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -4.12568  SlogP: 3.27062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571005  Sterimol/B1: 2.68278  Sterimol/B2: 2.92048  Sterimol/B3: 4.19758
  Sterimol/B4: 9.87054  Sterimol/L: 15.7994 
 
 Surface and Volume Properties
  Accessible surface: 607.59  Positive charged surface: 373.641  Negative charged surface: 233.948  Volume: 319.875
  Hydrophobic surface: 474.333  Hydrophilic surface: 133.257
 
 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.