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PUBCHEM-ZINC01959026

 MMsINC code: MMs02834668
Type: Neutral
Formula: C18H21NO3S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CSc1ccc(cc1)C
InChI:   InChI=1/C18H21NO3S2/c1-5-22-18(21)16-12(3)13(4)24-17(16)19-15(20)10-23-14-8-6-11(2)7-9-14/h6-9H,5,10H2,1-4H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -6.02444  SlogP: 4.58086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208713  Sterimol/B1: 2.11209  Sterimol/B2: 2.52592  Sterimol/B3: 4.67698
  Sterimol/B4: 10.2463  Sterimol/L: 18.351 
 
 Surface and Volume Properties
  Accessible surface: 663.38  Positive charged surface: 381.836  Negative charged surface: 281.544  Volume: 343.25
  Hydrophobic surface: 539.149  Hydrophilic surface: 124.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.