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CHEMBRIDGE-ZINC02220458

 MMsINC code: MMs00704725
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(cc2)CC)n1CC
InChI:   InChI=1/C18H20N4OS2/c1-3-13-7-9-14(10-8-13)19-16(23)12-25-18-21-20-17(22(18)4-2)15-6-5-11-24-15/h5-11H,3-4,12H2,1-2H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -7.12152  SlogP: 4.58607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211363  Sterimol/B1: 2.44235  Sterimol/B2: 4.12491  Sterimol/B3: 4.1976
  Sterimol/B4: 4.95287  Sterimol/L: 22.2344 
 
 Surface and Volume Properties
  Accessible surface: 650.94  Positive charged surface: 377.767  Negative charged surface: 273.172  Volume: 349.125
  Hydrophobic surface: 497.685  Hydrophilic surface: 153.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.