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CHEMDIV-ZINC00425797

 MMsINC code: MMs00851276
Type: Neutral
Formula: C16H19N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)CCC)C1
InChI:   InChI=1/C16H19N3O3S/c1-3-4-15(20)17-16-13-9-23(21,22)10-14(13)18-19(16)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -3.61046  SlogP: 2.88052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637699  Sterimol/B1: 2.04958  Sterimol/B2: 2.7903  Sterimol/B3: 4.02747
  Sterimol/B4: 10.859  Sterimol/L: 14.2996 
 
 Surface and Volume Properties
  Accessible surface: 580.934  Positive charged surface: 351.466  Negative charged surface: 229.468  Volume: 301.875
  Hydrophobic surface: 445.84  Hydrophilic surface: 135.094
 
 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.