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COMGENEX-ZINC04793718

 MMsINC code: MMs01161192
Type: Neutral
Formula: C21H34N2O3S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)C1CCCCC1)C(OCC)=O
InChI:   InChI=1/C21H34N2O3S/c1-4-7-11-16(5-2)20(24)23(17-12-9-8-10-13-17)14-19-22-18(15-27-19)21(25)26-6-3/h15-17H,4-14H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=57.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.58 g/mol  logS: -4.93125  SlogP: 5.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274253  Sterimol/B1: 2.48473  Sterimol/B2: 5.55863  Sterimol/B3: 6.24186
  Sterimol/B4: 8.82502  Sterimol/L: 16.0173 
 
 Surface and Volume Properties
  Accessible surface: 677.818  Positive charged surface: 465.976  Negative charged surface: 211.842  Volume: 401.25
  Hydrophobic surface: 548.591  Hydrophilic surface: 129.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.