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AURORAFEINCHEMIE-ZINC02211461

 MMsINC code: MMs00452075
Type: Neutral
Formula: C13H17BrN2O3S
SMILES:   Brc1cc(NC(=O)NC(CCSC)C(OC)=O)ccc1
InChI:   InChI=1/C13H17BrN2O3S/c1-19-12(17)11(6-7-20-2)16-13(18)15-10-5-3-4-9(14)8-10/h3-5,8,11H,6-7H2,1-2H3,(H2,15,16,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=42.0339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.26 g/mol  logS: -4.1204  SlogP: 2.8653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567693  Sterimol/B1: 1.98213  Sterimol/B2: 2.98323  Sterimol/B3: 3.12265
  Sterimol/B4: 10.4512  Sterimol/L: 15.0942 
 
 Surface and Volume Properties
  Accessible surface: 593.712  Positive charged surface: 329.483  Negative charged surface: 264.228  Volume: 296.375
  Hydrophobic surface: 472.692  Hydrophilic surface: 121.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.