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ENAMINE-ZINC03291695

 MMsINC code: MMs01353628
Type: Neutral
Formula: C18H16N4O2S2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CSC1=Nc2c(cccc2)C(=O)N1C
InChI:   InChI=1/C18H16N4O2S2/c1-9-10(2)26-16-14(9)15(23)20-13(21-16)8-25-18-19-12-7-5-4-6-11(12)17(24)22(18)3/h4-7H,8H2,1-3H3,(H,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.484 g/mol  logS: -6.17308  SlogP: 3.64484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00612821  Sterimol/B1: 2.51236  Sterimol/B2: 2.52801  Sterimol/B3: 3.44657
  Sterimol/B4: 6.77696  Sterimol/L: 18.8709 
 
 Surface and Volume Properties
  Accessible surface: 612.247  Positive charged surface: 361.177  Negative charged surface: 251.071  Volume: 338.375
  Hydrophobic surface: 468.834  Hydrophilic surface: 143.413
 
 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.