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MAYBRIDGE-ZINC00125426

 MMsINC code: MMs02136181
Type: Neutral
Formula: C10H8BrN3O2S
SMILES:   Brc1c[nH]nc1-c1cc([N+](=O)[O-])ccc1SC
InChI:   InChI=1/C10H8BrN3O2S/c1-17-9-3-2-6(14(15)16)4-7(9)10-8(11)5-12-13-10/h2-5H,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.163 g/mol  logS: -5.11812  SlogP: 3.4693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568137  Sterimol/B1: 2.53172  Sterimol/B2: 3.08942  Sterimol/B3: 3.79649
  Sterimol/B4: 9.37235  Sterimol/L: 11.5666 
 
 Surface and Volume Properties
  Accessible surface: 451.993  Positive charged surface: 167.39  Negative charged surface: 284.603  Volume: 228.5
  Hydrophobic surface: 260.698  Hydrophilic surface: 191.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.