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COMGENEX-ZINC00325520

 MMsINC code: MMs01123216
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC1CCCC1)CCC
InChI:   InChI=1/C16H25N3O2S/c1-2-10-19(12-14(20)18-16-17-9-11-22-16)15(21)8-7-13-5-3-4-6-13/h9,11,13H,2-8,10,12H2,1H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=48.8319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -4.33709  SlogP: 3.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584581  Sterimol/B1: 2.33303  Sterimol/B2: 2.8435  Sterimol/B3: 4.45083
  Sterimol/B4: 8.82215  Sterimol/L: 17.8455 
 
 Surface and Volume Properties
  Accessible surface: 604.293  Positive charged surface: 431.146  Negative charged surface: 173.146  Volume: 320.125
  Hydrophobic surface: 483.05  Hydrophilic surface: 121.243
 
 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.