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ENAMINE-ZINC05933107

 MMsINC code: MMs01645411
Type: Neutral
Formula: C18H18N4O2S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=S)Nc2c3c(nccc3)ccc2)ccc1
InChI:   InChI=1/C18H18N4O2S2/c1-22(2)26(23,24)14-7-3-6-13(12-14)20-18(25)21-17-10-4-9-16-15(17)8-5-11-19-16/h3-12H,1-2H3,(H2,20,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.5 g/mol  logS: -4.97079  SlogP: 3.294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793914  Sterimol/B1: 2.33989  Sterimol/B2: 3.85157  Sterimol/B3: 5.47556
  Sterimol/B4: 6.78974  Sterimol/L: 18.4643 
 
 Surface and Volume Properties
  Accessible surface: 619.488  Positive charged surface: 386.531  Negative charged surface: 228.133  Volume: 344.375
  Hydrophobic surface: 464.572  Hydrophilic surface: 154.916
 
 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: no related molecules available.