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NCID-ZINC01674980

 MMsINC code: MMs02310363
Type: Neutral
Formula: C16H18N4S2
SMILES:   S=C(Nc1ccc(cc1)C)NNC(=S)Nc1ccc(cc1)C
InChI:   InChI=1/C16H18N4S2/c1-11-3-7-13(8-4-11)17-15(21)19-20-16(22)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,17,19,21)(H2,18,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.48 g/mol  logS: -6.39574  SlogP: 3.49144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242299  Sterimol/B1: 2.83185  Sterimol/B2: 3.32414  Sterimol/B3: 4.51831
  Sterimol/B4: 4.74713  Sterimol/L: 20.0247 
 
 Surface and Volume Properties
  Accessible surface: 600.043  Positive charged surface: 307.846  Negative charged surface: 292.197  Volume: 312.375
  Hydrophobic surface: 419.212  Hydrophilic surface: 180.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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: no related molecules available.