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NCID-ZINC01645901

 MMsINC code: MMs02286618
Type: Tautomer
Formula: C16H10N6S2
SMILES:   s1cc(cc1)C1NC(C#N)(C#N)C(NC1(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/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.43 g/mol  logS: -3.62604  SlogP: 2.54774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307787  Sterimol/B1: 4.32003  Sterimol/B2: 4.38286  Sterimol/B3: 5.03437
  Sterimol/B4: 5.99614  Sterimol/L: 12.5323 
 
 Surface and Volume Properties
  Accessible surface: 505.119  Positive charged surface: 172.797  Negative charged surface: 332.322  Volume: 299.625
  Hydrophobic surface: 277.191  Hydrophilic surface: 227.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02286617
NCID-ZINC01645901