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PUBCHEM-ZINC06863132

 MMsINC code: MMs03881366
Type: Neutral
Formula: C20H18N4S2
SMILES:   S(C(N)=N)c1cc(ccc1)-c1cc(ccc1)-c1cc(SC(N)=N)ccc1
InChI:   InChI=1/C20H18N4S2/c21-19(22)25-17-8-2-6-15(11-17)13-4-1-5-14(10-13)16-7-3-9-18(12-16)26-20(23)24/h1-12H,(H3,21,22)(H3,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.524 g/mol  logS: -9.351  SlogP: 4.99174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331619  Sterimol/B1: 2.56416  Sterimol/B2: 3.45111  Sterimol/B3: 3.61582
  Sterimol/B4: 7.55182  Sterimol/L: 20.073 
 
 Surface and Volume Properties
  Accessible surface: 650.994  Positive charged surface: 335.628  Negative charged surface: 294.043  Volume: 354.875
  Hydrophobic surface: 348.172  Hydrophilic surface: 302.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.