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NANOSIN-ZINC01512422

 MMsINC code: MMs02197351
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-/m0/s1

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Potential Energy
Epot(MMFF94)=41.7352 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: 0.16848  Sterimol/B1: 3.70156  Sterimol/B2: 4.2929  Sterimol/B3: 4.65751
  Sterimol/B4: 6.83569  Sterimol/L: 13.2506 
 
 Surface and Volume Properties
  Accessible surface: 521.432  Positive charged surface: 280.997  Negative charged surface: 240.435  Volume: 327.75
  Hydrophobic surface: 419.607  Hydrophilic surface: 101.825
 
 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.