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PUBCHEM-ZINC04924287

 MMsINC code: MMs03184028
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CCCC)CC)CCCCC
InChI:   InChI=1/C18H31N3O2S/c1-4-7-9-12-21(17(23)15(6-3)10-8-5-2)14-16(22)20-18-19-11-13-24-18/h11,13,15H,4-10,12,14H2,1-3H3,(H,19,20,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=49.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -5.15612  SlogP: 4.3168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104486  Sterimol/B1: 2.17243  Sterimol/B2: 3.70515  Sterimol/B3: 4.55499
  Sterimol/B4: 9.69729  Sterimol/L: 18.4892 
 
 Surface and Volume Properties
  Accessible surface: 670.093  Positive charged surface: 470.576  Negative charged surface: 199.518  Volume: 362.375
  Hydrophobic surface: 515.108  Hydrophilic surface: 154.985
 
 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.