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ENAMINE-ZINC03337216

 MMsINC code: MMs01380650
Type: Ionized
Formula: C17H19BrN3O5S2+
SMILES:   Brc1sc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)Nc2cc3OCOc3cc2)cc1
InChI:   InChI=1/C17H18BrN3O5S2/c18-15-3-4-17(27-15)28(23,24)21-7-5-20(6-8-21)10-16(22)19-12-1-2-13-14(9-12)26-11-25-13/h1-4,9H,5-8,10-11H2,(H,19,22)/p+1

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Potential Energy
Epot(MMFF94)=71.3533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.391 g/mol  logS: -4.63897  SlogP: 0.7672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479307  Sterimol/B1: 4.14342  Sterimol/B2: 4.36207  Sterimol/B3: 4.73739
  Sterimol/B4: 5.83927  Sterimol/L: 20.0836 
 
 Surface and Volume Properties
  Accessible surface: 683.213  Positive charged surface: 367.339  Negative charged surface: 315.874  Volume: 379.75
  Hydrophobic surface: 505.966  Hydrophilic surface: 177.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01380649
ENAMINE-ZINC03337216