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CHEMBLOCK-ZINC04118917

 MMsINC code: MMs00542644
Type: Neutral
Formula: C15H14N4OS2
SMILES:   S1\C(=C/c2ccc(N(C)C)cc2)\C(=O)N(C1=N)c1sccn1
InChI:   InChI=1/C15H14N4OS2/c1-18(2)11-5-3-10(4-6-11)9-12-13(20)19(14(16)22-12)15-17-7-8-21-15/h3-9,16H,1-2H3/b12-9-,16-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.436 g/mol  logS: -4.40807  SlogP: 3.26477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105555  Sterimol/B1: 2.2322  Sterimol/B2: 2.77399  Sterimol/B3: 2.97533
  Sterimol/B4: 6.1917  Sterimol/L: 18.1595 
 
 Surface and Volume Properties
  Accessible surface: 543.419  Positive charged surface: 345.881  Negative charged surface: 197.538  Volume: 293.25
  Hydrophobic surface: 415.499  Hydrophilic surface: 127.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.