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PUBCHEM-ZINC01932254

 MMsINC code: MMs02831851
Type: Neutral
Formula: C18H21NO3S2
SMILES:   s1c(NC(=O)CSc2ccc(cc2)C)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C18H21NO3S2/c1-4-13-10-15(18(21)22-5-2)17(24-13)19-16(20)11-23-14-8-6-12(3)7-9-14/h6-10H,4-5,11H2,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -6.06574  SlogP: 4.52639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132183  Sterimol/B1: 2.05799  Sterimol/B2: 2.25697  Sterimol/B3: 3.4563
  Sterimol/B4: 10.366  Sterimol/L: 18.2888 
 
 Surface and Volume Properties
  Accessible surface: 655.898  Positive charged surface: 409.068  Negative charged surface: 246.83  Volume: 341.625
  Hydrophobic surface: 510.092  Hydrophilic surface: 145.806
 
 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.