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PUBCHEM-ZINC00629502

 MMsINC code: MMs02716026
Type: Neutral
Formula: C16H15BrN4O4S
SMILES:   Brc1cc(S(=O)(=O)NNC(=O)c2n3c(nc2C)C=CC=C3)c(OC)cc1
InChI:   InChI=1/C16H15BrN4O4S/c1-10-15(21-8-4-3-5-14(21)18-10)16(22)19-20-26(23,24)13-9-11(17)6-7-12(13)25-2/h3-9,20H,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.29 g/mol  logS: -4.39581  SlogP: 2.08342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25052  Sterimol/B1: 2.13986  Sterimol/B2: 3.98199  Sterimol/B3: 5.45316
  Sterimol/B4: 8.18927  Sterimol/L: 15.461 
 
 Surface and Volume Properties
  Accessible surface: 579.69  Positive charged surface: 262.588  Negative charged surface: 317.102  Volume: 335.25
  Hydrophobic surface: 443.934  Hydrophilic surface: 135.756
 
 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.