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ENAMINE-ZINC03331590

 MMsINC code: MMs01377069
Type: Neutral
Formula: C14H13BrN2O3S
SMILES:   Brc1cc(NC(=O)CNS(=O)(=O)c2ccccc2)ccc1
InChI:   InChI=1/C14H13BrN2O3S/c15-11-5-4-6-12(9-11)17-14(18)10-16-21(19,20)13-7-2-1-3-8-13/h1-9,16H,10H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=44.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.239 g/mol  logS: -4.30968  SlogP: 2.3661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528717  Sterimol/B1: 2.62735  Sterimol/B2: 3.25916  Sterimol/B3: 4.36997
  Sterimol/B4: 6.30101  Sterimol/L: 16.0857 
 
 Surface and Volume Properties
  Accessible surface: 558.676  Positive charged surface: 244.942  Negative charged surface: 313.734  Volume: 286
  Hydrophobic surface: 427.147  Hydrophilic surface: 131.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.