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PUBCHEM-ZINC04513886

 MMsINC code: MMs03127080
Type: Neutral
Formula: C19H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CCCC)CC)C1CCCCC1
InChI:   InChI=1/C19H31N3O2S/c1-3-5-9-15(4-2)18(24)22(16-10-7-6-8-11-16)14-17(23)21-19-20-12-13-25-19/h12-13,15-16H,3-11,14H2,1-2H3,(H,20,21,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=59.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.542 g/mol  logS: -5.06784  SlogP: 4.4593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32101  Sterimol/B1: 2.4502  Sterimol/B2: 3.17244  Sterimol/B3: 7.93612
  Sterimol/B4: 8.27807  Sterimol/L: 16.4717 
 
 Surface and Volume Properties
  Accessible surface: 643.015  Positive charged surface: 453.525  Negative charged surface: 189.49  Volume: 368.625
  Hydrophobic surface: 519.591  Hydrophilic surface: 123.424
 
 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.