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CHEMBRIDGE-ZINC01230667

 MMsINC code: MMs00692300
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2cc(NC(=O)c3ccccc3)ccc2nc1SC(C)C
InChI:   InChI=1/C17H16N2OS2/c1-11(2)21-17-19-14-9-8-13(10-15(14)22-17)18-16(20)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -6.31754  SlogP: 5.0491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132025  Sterimol/B1: 2.45396  Sterimol/B2: 3.05292  Sterimol/B3: 3.41624
  Sterimol/B4: 5.20624  Sterimol/L: 19.4259 
 
 Surface and Volume Properties
  Accessible surface: 575.294  Positive charged surface: 301.176  Negative charged surface: 274.118  Volume: 305.375
  Hydrophobic surface: 446.821  Hydrophilic surface: 128.473
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.