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PUBCHEM-ZINC01414616

 MMsINC code: MMs02803202
Type: Neutral
Formula: C17H13BrN4O4S
SMILES:   Brc1ccc(cc1)C(=O)\C=C/1\NC(=NC\1=O)NS(=O)(=O)c1ccc(N)cc1
InChI:   InChI=1/C17H13BrN4O4S/c18-11-3-1-10(2-4-11)15(23)9-14-16(24)21-17(20-14)22-27(25,26)13-7-5-12(19)6-8-13/h1-9H,19H2,(H2,20,21,22,24)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.285 g/mol  logS: -5.76409  SlogP: 1.5622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0571863  Sterimol/B1: 3.39734  Sterimol/B2: 3.8409  Sterimol/B3: 4.2836
  Sterimol/B4: 6.28246  Sterimol/L: 18.8086 
 
 Surface and Volume Properties
  Accessible surface: 624.979  Positive charged surface: 285.35  Negative charged surface: 339.628  Volume: 340.375
  Hydrophobic surface: 378.953  Hydrophilic surface: 246.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.