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CHEMDIV-ZINC02925085

 MMsINC code: MMs00892160
Type: Neutral
Formula: C18H25N3O3S2
SMILES:   s1c2c(N=C(SCC(=O)NCC3OCCC3)N(CCC(C)C)C2=O)cc1
InChI:   InChI=1/C18H25N3O3S2/c1-12(2)5-7-21-17(23)16-14(6-9-25-16)20-18(21)26-11-15(22)19-10-13-4-3-8-24-13/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H,19,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=44.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.548 g/mol  logS: -5.36698  SlogP: 3.2659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305952  Sterimol/B1: 2.39037  Sterimol/B2: 3.43939  Sterimol/B3: 4.15598
  Sterimol/B4: 10.4673  Sterimol/L: 18.3873 
 
 Surface and Volume Properties
  Accessible surface: 689.321  Positive charged surface: 453.654  Negative charged surface: 235.668  Volume: 365.25
  Hydrophobic surface: 527.901  Hydrophilic surface: 161.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.