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CHEMSTAR-ZINC04066028

 MMsINC code: MMs01094659
Type: Ionized
Formula: C25H31N2O3S+
SMILES:   S(=O)(=O)(N(CC(O)C[NH+]1CCCCC1)c1c2c(ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O3S/c1-20-12-14-23(15-13-20)31(29,30)27(19-22(28)18-26-16-5-2-6-17-26)25-11-7-9-21-8-3-4-10-24(21)25/h3-4,7-15,22,28H,2,5-6,16-19H2,1H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.6 g/mol  logS: -5.89921  SlogP: 2.77322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113282  Sterimol/B1: 2.21562  Sterimol/B2: 4.38513  Sterimol/B3: 5.18497
  Sterimol/B4: 10.1675  Sterimol/L: 17.2767 
 
 Surface and Volume Properties
  Accessible surface: 703.189  Positive charged surface: 468.268  Negative charged surface: 230.36  Volume: 434.25
  Hydrophobic surface: 625.954  Hydrophilic surface: 77.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01094658
CHEMSTAR-ZINC04066028