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PUBCHEM-ZINC02933959

 MMsINC code: MMs02962197
Type: Neutral
Formula: C24H28N4OS
SMILES:   S=C(Nc1ccc(Oc2ccccc2)cc1)N(C(C)c1cccnc1)CCN(C)C
InChI:   InChI=1/C24H28N4OS/c1-19(20-8-7-15-25-18-20)28(17-16-27(2)3)24(30)26-21-11-13-23(14-12-21)29-22-9-5-4-6-10-22/h4-15,18-19H,16-17H2,1-3H3,(H,26,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -5.29335  SlogP: 5.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727243  Sterimol/B1: 2.41548  Sterimol/B2: 5.78482  Sterimol/B3: 6.13925
  Sterimol/B4: 6.76636  Sterimol/L: 19.1375 
 
 Surface and Volume Properties
  Accessible surface: 712.509  Positive charged surface: 466.657  Negative charged surface: 245.852  Volume: 421.375
  Hydrophobic surface: 629.265  Hydrophilic surface: 83.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02962198
PUBCHEM-ZINC02933959