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PUBCHEM-ZINC00962010

 MMsINC code: MMs02745037
Type: Neutral
Formula: C21H28N2O3S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)C(C)(C)C)C(C)C)C(OCC)=O
InChI:   InChI=1/C21H28N2O3S/c1-7-26-20(25)17-13-27-18(22-17)12-23(14(2)3)19(24)15-8-10-16(11-9-15)21(4,5)6/h8-11,13-14H,7,12H2,1-6H3

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Potential Energy
Epot(MMFF94)=283.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -5.43023  SlogP: 4.9345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052739  Sterimol/B1: 2.21988  Sterimol/B2: 3.52162  Sterimol/B3: 3.98392
  Sterimol/B4: 9.01705  Sterimol/L: 17.8036 
 
 Surface and Volume Properties
  Accessible surface: 682.062  Positive charged surface: 427.35  Negative charged surface: 254.712  Volume: 380.75
  Hydrophobic surface: 496.707  Hydrophilic surface: 185.355
 
 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.