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IFLAB-ZINC04305832

 MMsINC code: MMs02038610
Type: Neutral
Formula: C23H21N3OS2
SMILES:   s1c(C)c(C)c(C(Nc2ncccc2)c2sccc2)c1NC(=O)c1ccccc1
InChI:   InChI=1/C23H21N3OS2/c1-15-16(2)29-23(26-22(27)17-9-4-3-5-10-17)20(15)21(18-11-8-14-28-18)25-19-12-6-7-13-24-19/h3-14,21H,1-2H3,(H,24,25)(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.573 g/mol  logS: -5.98579  SlogP: 6.37074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249519  Sterimol/B1: 3.84765  Sterimol/B2: 5.29589  Sterimol/B3: 6.42048
  Sterimol/B4: 9.14888  Sterimol/L: 14.3996 
 
 Surface and Volume Properties
  Accessible surface: 661.159  Positive charged surface: 359.64  Negative charged surface: 301.519  Volume: 394.875
  Hydrophobic surface: 610.313  Hydrophilic surface: 50.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.