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IBS-ZINC05482798

 MMsINC code: MMs01952330
Type: Neutral
Formula: C15H17BrN2O3S
SMILES:   Brc1cc2c([nH]c(C(=O)N(C)C3CCS(=O)(=O)C3)c2C)cc1
InChI:   InChI=1/C15H17BrN2O3S/c1-9-12-7-10(16)3-4-13(12)17-14(9)15(19)18(2)11-5-6-22(20,21)8-11/h3-4,7,11,17H,5-6,8H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=47.2408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.282 g/mol  logS: -3.58048  SlogP: 2.49792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648709  Sterimol/B1: 2.03819  Sterimol/B2: 3.64988  Sterimol/B3: 4.17339
  Sterimol/B4: 6.5148  Sterimol/L: 16.9641 
 
 Surface and Volume Properties
  Accessible surface: 552.096  Positive charged surface: 256.227  Negative charged surface: 291.024  Volume: 304.25
  Hydrophobic surface: 421.508  Hydrophilic surface: 130.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.