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COMGENEX-ZINC04711006

 MMsINC code: MMs01154142
Type: Neutral
Formula: C21H37N3O2S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C21H37N3O2S/c1-7-9-10-17(8-2)21(26)24(12-16(5)6)13-19-23-18(14-27-19)20(25)22-11-15(3)4/h14-17H,7-13H2,1-6H3,(H,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=46.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.612 g/mol  logS: -4.3588  SlogP: 4.9963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171213  Sterimol/B1: 2.57249  Sterimol/B2: 3.57818  Sterimol/B3: 7.40433
  Sterimol/B4: 9.71459  Sterimol/L: 17.2138 
 
 Surface and Volume Properties
  Accessible surface: 737.092  Positive charged surface: 501.225  Negative charged surface: 235.867  Volume: 419.625
  Hydrophobic surface: 553.798  Hydrophilic surface: 183.294
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.