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NCID-ZINC01714314

 MMsINC code: MMs02340560
Type: Neutral
Formula: C10H10N4O2S
SMILES:   S(=O)(=O)(N)c1ccc(NCC(C#N)C#N)cc1
InChI:   InChI=1/C10H10N4O2S/c11-5-8(6-12)7-14-9-1-3-10(4-2-9)17(13,15)16/h1-4,8,14H,7H2,(H2,13,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.282 g/mol  logS: -1.91917  SlogP: 0.409268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502103  Sterimol/B1: 2.46325  Sterimol/B2: 2.79436  Sterimol/B3: 3.60678
  Sterimol/B4: 5.52667  Sterimol/L: 14.6383 
 
 Surface and Volume Properties
  Accessible surface: 455.337  Positive charged surface: 221.213  Negative charged surface: 234.124  Volume: 216.625
  Hydrophobic surface: 167.661  Hydrophilic surface: 287.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02340561
NCID-ZINC01714314