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COMGENEX-ZINC00326841

 MMsINC code: MMs01123448
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)C(C)C
InChI:   InChI=1/C16H25N3O2S/c1-12(2)15(21)19(10-13-6-4-3-5-7-13)11-14(20)18-16-17-8-9-22-16/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -3.71019  SlogP: 3.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116853  Sterimol/B1: 2.1028  Sterimol/B2: 3.62026  Sterimol/B3: 4.17147
  Sterimol/B4: 9.07104  Sterimol/L: 15.4239 
 
 Surface and Volume Properties
  Accessible surface: 570.858  Positive charged surface: 398.287  Negative charged surface: 172.572  Volume: 314.375
  Hydrophobic surface: 450.733  Hydrophilic surface: 120.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.