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PUBCHEM-ZINC06912646

 MMsINC code: MMs03902007
Type: Neutral
Formula: C21H22N2OS2
SMILES:   S\1SC2=C(c3cc(ccc3N(C)C2(C)C)C)/C/1=N\c1cc(OC)ccc1
InChI:   InChI=1/C21H22N2OS2/c1-13-9-10-17-16(11-13)18-19(21(2,3)23(17)4)25-26-20(18)22-14-7-6-8-15(12-14)24-5/h6-12H,1-5H3/b22-20+

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Potential Energy
Epot(MMFF94)=13807.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.552 g/mol  logS: -7.74483  SlogP: 6.06832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.299565  Sterimol/B1: 2.45639  Sterimol/B2: 3.22676  Sterimol/B3: 7.68177
  Sterimol/B4: 7.72383  Sterimol/L: 12.9589 
 
 Surface and Volume Properties
  Accessible surface: 549.786  Positive charged surface: 339.247  Negative charged surface: 210.539  Volume: 355.125
  Hydrophobic surface: 499.037  Hydrophilic surface: 50.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.