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ASINEX-ZINC00094158

 MMsINC code: MMs00073780
Type: Ionized
Formula: C10H8BrN2O2S-
SMILES:   Brc1cc2[nH]c(SC(C(=O)[O-])C)nc2cc1
InChI:   InChI=1/C10H9BrN2O2S/c1-5(9(14)15)16-10-12-7-3-2-6(11)4-8(7)13-10/h2-5H,1H3,(H,12,13)(H,14,15)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.156 g/mol  logS: -5.10161  SlogP: 1.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494148  Sterimol/B1: 2.37395  Sterimol/B2: 2.96688  Sterimol/B3: 4.62327
  Sterimol/B4: 4.8883  Sterimol/L: 15.1743 
 
 Surface and Volume Properties
  Accessible surface: 452.765  Positive charged surface: 180.39  Negative charged surface: 272.375  Volume: 222
  Hydrophobic surface: 275.417  Hydrophilic surface: 177.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00073779
ASINEX-ZINC00094158