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NCID-ZINC01645899

MMsINC code: MMs02286615

Type: Neutral
Formula: C16H12N6S2+2
SMILES:   s1cc(cc1)C1[NH2+]C(C#N)(C#N)C([NH2+]C1(C#N)C#N)c1ccsc1
InChI:   InChI=1/C16H10N6S2/c17-7-15(8-18)13(11-1-3-23-5-11)21-16(9-19,10-20)14(22-15)12-2-4-24-6-12/h1-6,13-14,21-22H/p+2/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.446 g/mol  logS: -3.57726  SlogP: 0.495336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16625  Sterimol/B1: 4.35773  Sterimol/B2: 4.94518  Sterimol/B3: 5.83019
  Sterimol/B4: 5.90115  Sterimol/L: 15.3982 
 
 Surface and Volume Properties
  Accessible surface: 543.137  Positive charged surface: 186.612  Negative charged surface: 356.524  Volume: 316
  Hydrophobic surface: 295.737  Hydrophilic surface: 247.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs02286616
NCID-ZINC01645899