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CHEMBRIDGE-ZINC01779333

 MMsINC code: MMs00697158
Type: Ionized
Formula: C14H11BrNO5S2-
SMILES:   Brc1cc(cc(OC)c1O)\C=C\1/SC(=S)N(C(C(=O)[O-])C)C/1=O
InChI:   InChI=1/C14H12BrNO5S2/c1-6(13(19)20)16-12(18)10(23-14(16)22)5-7-3-8(15)11(17)9(4-7)21-2/h3-6,17H,1-2H3,(H,19,20)/p-1/b10-5+/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=55.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.28 g/mol  logS: -5.60027  SlogP: 1.5029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153352  Sterimol/B1: 2.7672  Sterimol/B2: 2.94256  Sterimol/B3: 6.05786
  Sterimol/B4: 7.59544  Sterimol/L: 13.8947 
 
 Surface and Volume Properties
  Accessible surface: 576.3  Positive charged surface: 253.325  Negative charged surface: 322.975  Volume: 311.5
  Hydrophobic surface: 322.323  Hydrophilic surface: 253.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00697157
CHEMBRIDGE-ZINC01779333