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PUBCHEM-ZINC03270810

 MMsINC code: MMs03010643
Type: Neutral
Formula: C16H11N3OS2
SMILES:   S1c2c(-n3c1nnc3SC(=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C16H11N3OS2/c1-10-6-8-11(9-7-10)14(20)22-16-18-17-15-19(16)12-4-2-3-5-13(12)21-15/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -7.15931  SlogP: 3.97282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00242382  Sterimol/B1: 2.17897  Sterimol/B2: 2.5121  Sterimol/B3: 3.57651
  Sterimol/B4: 6.29269  Sterimol/L: 17.2312 
 
 Surface and Volume Properties
  Accessible surface: 537.449  Positive charged surface: 240.145  Negative charged surface: 297.304  Volume: 286.625
  Hydrophobic surface: 442.463  Hydrophilic surface: 94.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.