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CHEMSTAR-ZINC04015978

 MMsINC code: MMs01087182
Type: Neutral
Formula: C18H27N3O5S
SMILES:   S(=O)(=O)(N(CCCC)CCCC)c1cc([N+](=O)[O-])c(N2CCCC2=O)cc1
InChI:   InChI=1/C18H27N3O5S/c1-3-5-11-19(12-6-4-2)27(25,26)15-9-10-16(17(14-15)21(23)24)20-13-7-8-18(20)22/h9-10,14H,3-8,11-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=69.0932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -4.5057  SlogP: 3.3125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943779  Sterimol/B1: 2.56543  Sterimol/B2: 2.9067  Sterimol/B3: 5.91602
  Sterimol/B4: 8.7168  Sterimol/L: 17.4194 
 
 Surface and Volume Properties
  Accessible surface: 646.625  Positive charged surface: 401.889  Negative charged surface: 244.737  Volume: 369
  Hydrophobic surface: 460.839  Hydrophilic surface: 185.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.