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COMGENEX-ZINC04874985

 MMsINC code: MMs01164926
Type: Neutral
Formula: C20H35N3O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)CC(CC(C)(C)C)C)C(=O)NC(C)C
InChI:   InChI=1/C20H35N3O2S/c1-13(2)21-19(25)16-12-26-17(22-16)11-23(14(3)4)18(24)9-15(5)10-20(6,7)8/h12-15H,9-11H2,1-8H3,(H,21,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=99.5966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.585 g/mol  logS: -5.03481  SlogP: 4.7471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955364  Sterimol/B1: 2.47845  Sterimol/B2: 3.54916  Sterimol/B3: 3.75501
  Sterimol/B4: 11.0932  Sterimol/L: 15.54 
 
 Surface and Volume Properties
  Accessible surface: 669.423  Positive charged surface: 444.687  Negative charged surface: 224.735  Volume: 394.625
  Hydrophobic surface: 471.441  Hydrophilic surface: 197.982
 
 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.