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PUBCHEM-ZINC00881693

 MMsINC code: MMs02741043
Type: Neutral
Formula: C16H16N4O2S2
SMILES:   s1ccnc1NC(=O)CSc1ncc(n1C)-c1ccc(OC)cc1
InChI:   InChI=1/C16H16N4O2S2/c1-20-13(11-3-5-12(22-2)6-4-11)9-18-16(20)24-10-14(21)19-15-17-7-8-23-15/h3-9H,10H2,1-2H3,(H,17,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.462 g/mol  logS: -5.41961  SlogP: 3.6422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00565093  Sterimol/B1: 2.01295  Sterimol/B2: 2.11337  Sterimol/B3: 2.93019
  Sterimol/B4: 6.07809  Sterimol/L: 22.0448 
 
 Surface and Volume Properties
  Accessible surface: 606.822  Positive charged surface: 405.382  Negative charged surface: 201.44  Volume: 324.25
  Hydrophobic surface: 468.977  Hydrophilic surface: 137.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.