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ENAMINE-ZINC03212636

 MMsINC code: MMs01308176
Type: Neutral
Formula: C9H7BrN2O2S2
SMILES:   Brc1cc2SC=3N(CCS(=O)(=O)N=3)c2cc1
InChI:   InChI=1/C9H7BrN2O2S2/c10-6-1-2-7-8(5-6)15-9-11-16(13,14)4-3-12(7)9/h1-2,5H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.2743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.203 g/mol  logS: -3.66856  SlogP: 2.0606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437632  Sterimol/B1: 2.46279  Sterimol/B2: 3.10974  Sterimol/B3: 3.34906
  Sterimol/B4: 5.8289  Sterimol/L: 14.0366 
 
 Surface and Volume Properties
  Accessible surface: 429.999  Positive charged surface: 146.165  Negative charged surface: 283.833  Volume: 217.75
  Hydrophobic surface: 274.339  Hydrophilic surface: 155.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.