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ENAMINE-ZINC06551012

 MMsINC code: MMs01671449
Type: Ionized
Formula: C15H13BrNO5S-
SMILES:   Brc1ccc(cc1)C(OCCOc1ccc(S(=O)([O-])=[NH])cc1)=O
InChI:   InChI=1/C15H13BrNO5S/c16-12-3-1-11(2-4-12)15(18)22-10-9-21-13-5-7-14(8-6-13)23(17,19)20/h1-8H,9-10H2,(H-,17,19,20)/q-1

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Potential Energy
Epot(MMFF94)=62.6035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.241 g/mol  logS: -4.95272  SlogP: 2.6565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429544  Sterimol/B1: 3.15673  Sterimol/B2: 3.75762  Sterimol/B3: 4.18537
  Sterimol/B4: 5.86678  Sterimol/L: 18.6494 
 
 Surface and Volume Properties
  Accessible surface: 604.697  Positive charged surface: 255.895  Negative charged surface: 348.802  Volume: 309.5
  Hydrophobic surface: 461.435  Hydrophilic surface: 143.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01671448
ENAMINE-ZINC06551012