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CHEMDIV-ZINC06772916

 MMsINC code: MMs01020538
Type: Neutral
Formula: C12H12BrN3O2S
SMILES:   Brc1ccc(S(=O)(=O)N2CCc3[nH]ncc3C2)cc1
InChI:   InChI=1/C12H12BrN3O2S/c13-10-1-3-11(4-2-10)19(17,18)16-6-5-12-9(8-16)7-14-15-12/h1-4,7H,5-6,8H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.217 g/mol  logS: -2.92956  SlogP: 2.18557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729085  Sterimol/B1: 3.23037  Sterimol/B2: 3.6019  Sterimol/B3: 4.11196
  Sterimol/B4: 5.03169  Sterimol/L: 15.1943 
 
 Surface and Volume Properties
  Accessible surface: 492.626  Positive charged surface: 253.969  Negative charged surface: 238.657  Volume: 259.375
  Hydrophobic surface: 366.089  Hydrophilic surface: 126.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.