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OTAVA-ZINC00070311

 MMsINC code: MMs02553720
Type: Neutral
Formula: C10H6BrN3O4S
SMILES:   Brc1oc(cc1)C(=O)N\N=C\c1sc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H6BrN3O4S/c11-8-3-2-7(18-8)10(15)13-12-5-6-1-4-9(19-6)14(16)17/h1-5H,(H,13,15)/b12-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.145 g/mol  logS: -5.59953  SlogP: 2.7757  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.44592e-08  Sterimol/B1: 2.18397  Sterimol/B2: 2.18603  Sterimol/B3: 2.99712
  Sterimol/B4: 5.99876  Sterimol/L: 17.5114 
 
 Surface and Volume Properties
  Accessible surface: 512.199  Positive charged surface: 168.681  Negative charged surface: 343.518  Volume: 243
  Hydrophobic surface: 334.368  Hydrophilic surface: 177.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.