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PUBCHEM-ZINC00929786

MMsINC code: MMs02743445

Type: Neutral
Formula: C17H20N2O3S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CSc1ccccc1N
InChI:   InChI=1/C17H20N2O3S2/c1-4-22-17(21)15-10(2)11(3)24-16(15)19-14(20)9-23-13-8-6-5-7-12(13)18/h5-8H,4,9,18H2,1-3H3,(H,19,20)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -5.2714  SlogP: 3.85464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023653  Sterimol/B1: 2.09439  Sterimol/B2: 2.52219  Sterimol/B3: 4.73149
  Sterimol/B4: 10.3309  Sterimol/L: 17.1431 
 
 Surface and Volume Properties
  Accessible surface: 647.836  Positive charged surface: 383.195  Negative charged surface: 264.641  Volume: 334.75
  Hydrophobic surface: 476.401  Hydrophilic surface: 171.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.