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IBS-ZINC02287706

 MMsINC code: MMs01824287
Type: Neutral
Formula: C22H25N3OS2
SMILES:   s1c2c(c3c1N=C(SCC(C)=C)N(CCc1ccccc1)C3=O)CCN(C2)C
InChI:   InChI=1/C22H25N3OS2/c1-15(2)14-27-22-23-20-19(17-10-11-24(3)13-18(17)28-20)21(26)25(22)12-9-16-7-5-4-6-8-16/h4-8H,1,9-14H2,2-3H3

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Potential Energy
Epot(MMFF94)=55.6289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.594 g/mol  logS: -5.6491  SlogP: 4.99764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325234  Sterimol/B1: 2.38162  Sterimol/B2: 2.94536  Sterimol/B3: 4.53814
  Sterimol/B4: 11.4466  Sterimol/L: 17.5483 
 
 Surface and Volume Properties
  Accessible surface: 693.583  Positive charged surface: 447.866  Negative charged surface: 245.718  Volume: 395.375
  Hydrophobic surface: 600.603  Hydrophilic surface: 92.98
 
 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


MMs01824288
IBS-ZINC02287706