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PUBCHEM-ZINC04573648

 MMsINC code: MMs03136348
Type: Neutral
Formula: C19H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC1CCCC1)C1CCCCC1
InChI:   InChI=1/C19H29N3O2S/c23-17(21-19-20-12-13-25-19)14-22(16-8-2-1-3-9-16)18(24)11-10-15-6-4-5-7-15/h12-13,15-16H,1-11,14H2,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=59.0753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.526 g/mol  logS: -5.27925  SlogP: 4.2133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094632  Sterimol/B1: 2.39091  Sterimol/B2: 2.55236  Sterimol/B3: 5.37063
  Sterimol/B4: 9.46361  Sterimol/L: 17.4713 
 
 Surface and Volume Properties
  Accessible surface: 649.277  Positive charged surface: 471.325  Negative charged surface: 177.952  Volume: 359.125
  Hydrophobic surface: 569.128  Hydrophilic surface: 80.149
 
 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.