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PUBCHEM-ZINC01015927

 MMsINC code: MMs02757215
Type: Neutral
Formula: C14H11N3OS2
SMILES:   S1\C(=C\c2nc3c(nc2)cccc3)\C(=O)N(CC)C1=S
InChI:   InChI=1/C14H11N3OS2/c1-2-17-13(18)12(20-14(17)19)7-9-8-15-10-5-3-4-6-11(10)16-9/h3-8H,2H2,1H3/b12-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.394 g/mol  logS: -4.01728  SlogP: 2.8509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188463  Sterimol/B1: 2.04245  Sterimol/B2: 3.72439  Sterimol/B3: 5.04115
  Sterimol/B4: 5.17309  Sterimol/L: 16.024 
 
 Surface and Volume Properties
  Accessible surface: 501.174  Positive charged surface: 264.049  Negative charged surface: 237.126  Volume: 266.5
  Hydrophobic surface: 314.014  Hydrophilic surface: 187.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.