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CHEMDIV-ZINC06947393

 MMsINC code: MMs01067733
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c2N=C(N(CC(=O)N(CC)CC)C(=O)c2c(C)c1C)Cc1ccccc1
InChI:   InChI=1/C21H25N3O2S/c1-5-23(6-2)18(25)13-24-17(12-16-10-8-7-9-11-16)22-20-19(21(24)26)14(3)15(4)27-20/h7-11H,5-6,12-13H2,1-4H3

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Potential Energy
Epot(MMFF94)=72.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -5.0747  SlogP: 3.96181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144444  Sterimol/B1: 2.3993  Sterimol/B2: 5.86831  Sterimol/B3: 6.38405
  Sterimol/B4: 7.39394  Sterimol/L: 14.8301 
 
 Surface and Volume Properties
  Accessible surface: 647.829  Positive charged surface: 395.664  Negative charged surface: 252.164  Volume: 376.5
  Hydrophobic surface: 555.356  Hydrophilic surface: 92.473
 
 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: no related molecules available.