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PUBCHEM-ZINC03495577

 MMsINC code: MMs03015265
Type: Neutral
Formula: C17H13N3OS2
SMILES:   S1c2c(-n3c1nnc3SC(C(=O)c1ccccc1)C)cccc2
InChI:   InChI=1/C17H13N3OS2/c1-11(15(21)12-7-3-2-4-8-12)22-16-18-19-17-20(16)13-9-5-6-10-14(13)23-17/h2-11H,1H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.443 g/mol  logS: -6.95664  SlogP: 4.0954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330744  Sterimol/B1: 2.36492  Sterimol/B2: 3.77122  Sterimol/B3: 4.59507
  Sterimol/B4: 5.78791  Sterimol/L: 17.4506 
 
 Surface and Volume Properties
  Accessible surface: 547.646  Positive charged surface: 245.632  Negative charged surface: 302.014  Volume: 304
  Hydrophobic surface: 420.265  Hydrophilic surface: 127.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.