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ENAMINE-ZINC03339619

 MMsINC code: MMs01382298
Type: Neutral
Formula: C18H23N5O3S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCN(CC2)C=O)n1CC1OCCC1
InChI:   InChI=1/C18H23N5O3S2/c24-13-21-5-7-22(8-6-21)16(25)12-28-18-20-19-17(15-4-2-10-27-15)23(18)11-14-3-1-9-26-14/h2,4,10,13-14H,1,3,5-9,11-12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.546 g/mol  logS: -4.68204  SlogP: 1.8447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449031  Sterimol/B1: 2.30557  Sterimol/B2: 3.35657  Sterimol/B3: 3.87867
  Sterimol/B4: 9.53533  Sterimol/L: 19.3102 
 
 Surface and Volume Properties
  Accessible surface: 669.796  Positive charged surface: 456.943  Negative charged surface: 212.853  Volume: 379
  Hydrophobic surface: 515.123  Hydrophilic surface: 154.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.