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CHEMDIV-ZINC03008517

 MMsINC code: MMs00901530
Type: Neutral
Formula: C18H23N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)C(CC)CC)C1
InChI:   InChI=1/C18H23N3O3S/c1-4-13(5-2)18(22)19-17-15-10-25(23,24)11-16(15)20-21(17)14-8-6-12(3)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -4.32745  SlogP: 3.51662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747947  Sterimol/B1: 2.13612  Sterimol/B2: 3.33991  Sterimol/B3: 3.58306
  Sterimol/B4: 10.7633  Sterimol/L: 14.4798 
 
 Surface and Volume Properties
  Accessible surface: 593.891  Positive charged surface: 366.183  Negative charged surface: 227.708  Volume: 335.75
  Hydrophobic surface: 454.9  Hydrophilic surface: 138.991
 
 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.