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ENAMINE-ZINC05403611

 MMsINC code: MMs01610158
Type: Neutral
Formula: C16H17BrN2O4S
SMILES:   Brc1ccc(NC(=O)C(N2/C(/SCC2=O)=C/C(OCC)=O)C)cc1
InChI:   InChI=1/C16H17BrN2O4S/c1-3-23-15(21)8-14-19(13(20)9-24-14)10(2)16(22)18-12-6-4-11(17)5-7-12/h4-8,10H,3,9H2,1-2H3,(H,18,22)/b14-8-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=86.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.292 g/mol  logS: -5.57458  SlogP: 2.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114325  Sterimol/B1: 2.33698  Sterimol/B2: 3.97146  Sterimol/B3: 4.50095
  Sterimol/B4: 8.6528  Sterimol/L: 18.1795 
 
 Surface and Volume Properties
  Accessible surface: 632.283  Positive charged surface: 330.219  Negative charged surface: 302.064  Volume: 330.5
  Hydrophobic surface: 460.994  Hydrophilic surface: 171.289
 
 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.