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NANOSIN-ZINC01512430

 MMsINC code: MMs02197355
Type: Neutral
Formula: C16H16BrNO3S2
SMILES:   Brc1cc(S(=O)(=O)N2CCSC2c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C16H16BrNO3S2/c1-21-14-7-5-12(6-8-14)16-18(9-10-22-16)23(19,20)15-4-2-3-13(17)11-15/h2-8,11,16H,9-10H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=47.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.344 g/mol  logS: -5.22856  SlogP: 3.9895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134657  Sterimol/B1: 3.02605  Sterimol/B2: 5.249  Sterimol/B3: 5.60631
  Sterimol/B4: 6.31145  Sterimol/L: 15.9849 
 
 Surface and Volume Properties
  Accessible surface: 583.843  Positive charged surface: 298.887  Negative charged surface: 284.957  Volume: 328.625
  Hydrophobic surface: 490.006  Hydrophilic surface: 93.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.