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NCID-ZINC01645901

 MMsINC code: MMs02286617
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.046 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: 0.262298  Sterimol/B1: 4.71639  Sterimol/B2: 5.34674  Sterimol/B3: 5.40568
  Sterimol/B4: 5.7538  Sterimol/L: 14.4513 
 
 Surface and Volume Properties
  Accessible surface: 533.558  Positive charged surface: 189.982  Negative charged surface: 343.576  Volume: 318.75
  Hydrophobic surface: 289.163  Hydrophilic surface: 244.395
 
 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


MMs02286618
NCID-ZINC01645901