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IBS-ZINC02196943

 MMsINC code: MMs01799150
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S=C(NC1c2c(CC(C)(C)C1C(OCC)=O)cccc2)NC(=O)c1ccccc1
InChI:   InChI=1/C23H26N2O3S/c1-4-28-21(27)18-19(17-13-9-8-12-16(17)14-23(18,2)3)24-22(29)25-20(26)15-10-6-5-7-11-15/h5-13,18-19H,4,14H2,1-3H3,(H2,24,25,26,29)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -6.98379  SlogP: 3.88927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133612  Sterimol/B1: 2.50839  Sterimol/B2: 3.65877  Sterimol/B3: 5.3886
  Sterimol/B4: 12.2868  Sterimol/L: 15.6782 
 
 Surface and Volume Properties
  Accessible surface: 666.394  Positive charged surface: 392.807  Negative charged surface: 273.587  Volume: 391.375
  Hydrophobic surface: 525.594  Hydrophilic surface: 140.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.