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COMGENEX-ZINC04379041

 MMsINC code: MMs01134767
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)CCCCCC
InChI:   InChI=1/C16H27N3O2S/c1-4-6-7-8-9-15(21)19(13(3)5-2)12-14(20)18-16-17-10-11-22-16/h10-11,13H,4-9,12H2,1-3H3,(H,17,18,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=44.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.25112  SlogP: 3.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695732  Sterimol/B1: 3.48355  Sterimol/B2: 4.15354  Sterimol/B3: 4.19923
  Sterimol/B4: 8.44264  Sterimol/L: 18.3351 
 
 Surface and Volume Properties
  Accessible surface: 621.555  Positive charged surface: 431.94  Negative charged surface: 189.615  Volume: 327.125
  Hydrophobic surface: 474.143  Hydrophilic surface: 147.412
 
 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.