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IBS-ZINC02451560

 MMsINC code: MMs01868532
Type: Neutral
Formula: C21H25N3OS
SMILES:   S(Cc1ccc(cc1)C(C)(C)C)c1nnc(n1C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H25N3OS/c1-21(2,3)17-10-6-15(7-11-17)14-26-20-23-22-19(24(20)4)16-8-12-18(25-5)13-9-16/h6-13H,14H2,1-5H3

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Potential Energy
Epot(MMFF94)=97.6557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -8.02405  SlogP: 5.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265556  Sterimol/B1: 2.56174  Sterimol/B2: 3.05229  Sterimol/B3: 4.24724
  Sterimol/B4: 5.11706  Sterimol/L: 22.6137 
 
 Surface and Volume Properties
  Accessible surface: 661.395  Positive charged surface: 437.645  Negative charged surface: 223.75  Volume: 369.625
  Hydrophobic surface: 528.119  Hydrophilic surface: 133.276
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.