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IFLAB-ZINC04940146

 MMsINC code: MMs02067594
Type: Neutral
Formula: C21H25N3OS2
SMILES:   s1cccc1C=1N(CCCN2CCOCC2)/C(/SC=1)=N/c1ccc(cc1)C
InChI:   InChI=1/C21H25N3OS2/c1-17-5-7-18(8-6-17)22-21-24(10-3-9-23-11-13-25-14-12-23)19(16-27-21)20-4-2-15-26-20/h2,4-8,15-16H,3,9-14H2,1H3/b22-21-

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Potential Energy
Epot(MMFF94)=102.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.583 g/mol  logS: -4.95447  SlogP: 4.81372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588146  Sterimol/B1: 3.59955  Sterimol/B2: 3.81399  Sterimol/B3: 4.40329
  Sterimol/B4: 9.13474  Sterimol/L: 16.5107 
 
 Surface and Volume Properties
  Accessible surface: 669.161  Positive charged surface: 439.828  Negative charged surface: 229.333  Volume: 386.125
  Hydrophobic surface: 606.021  Hydrophilic surface: 63.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02067595
IFLAB-ZINC04940146