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COMGENEX-ZINC04797556

 MMsINC code: MMs01162491
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)C(C)(C)C)C(CC)C
InChI:   InChI=1/C20H27N3O2S/c1-6-14(2)23(13-17(24)22-19-21-11-12-26-19)18(25)15-7-9-16(10-8-15)20(3,4)5/h7-12,14H,6,13H2,1-5H3,(H,21,22,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=120.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -5.76859  SlogP: 4.32  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891453  Sterimol/B1: 2.44835  Sterimol/B2: 3.64972  Sterimol/B3: 4.65061
  Sterimol/B4: 8.696  Sterimol/L: 18.6504 
 
 Surface and Volume Properties
  Accessible surface: 637.71  Positive charged surface: 405.449  Negative charged surface: 232.261  Volume: 369.625
  Hydrophobic surface: 464.104  Hydrophilic surface: 173.606
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.