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NCID-ZINC05537639

 MMsINC code: MMs02470794
Type: Neutral
Formula: C17H14N6OS2
SMILES:   s1cc(cc1)C1NC(C#N)(C#N)C(NC1(C(OC)=N)C#N)c1ccsc1
InChI:   InChI=1/C17H14N6OS2/c1-24-15(21)17(10-20)14(12-3-5-26-7-12)22-16(8-18,9-19)13(23-17)11-2-4-25-6-11/h2-7,13-14,21-23H,1H3/b21-15+/t13-,14+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=149.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.472 g/mol  logS: -3.8576  SlogP: 2.64782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169999  Sterimol/B1: 2.41497  Sterimol/B2: 4.42479  Sterimol/B3: 5.94983
  Sterimol/B4: 7.44631  Sterimol/L: 14.8518 
 
 Surface and Volume Properties
  Accessible surface: 570.016  Positive charged surface: 244.227  Negative charged surface: 325.79  Volume: 333.375
  Hydrophobic surface: 367.977  Hydrophilic surface: 202.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.