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IFLAB-ZINC05264649

 MMsINC code: MMs02088535
Type: Neutral
Formula: C18H18N2O3S3
SMILES:   S\1c2cc(SC)ccc2N(CC)/C/1=N/C(=O)c1cc(S(=O)(=O)C)ccc1
InChI:   InChI=1/C18H18N2O3S3/c1-4-20-15-9-8-13(24-2)11-16(15)25-18(20)19-17(21)12-6-5-7-14(10-12)26(3,22)23/h5-11H,4H2,1-3H3/b19-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.551 g/mol  logS: -5.85075  SlogP: 3.9404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238231  Sterimol/B1: 2.15608  Sterimol/B2: 2.573  Sterimol/B3: 4.08903
  Sterimol/B4: 7.53648  Sterimol/L: 20.0566 
 
 Surface and Volume Properties
  Accessible surface: 635.653  Positive charged surface: 317.302  Negative charged surface: 318.351  Volume: 354.875
  Hydrophobic surface: 429.472  Hydrophilic surface: 206.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.