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COMGENEX-ZINC00961714

 MMsINC code: MMs01128110
Type: Neutral
Formula: C16H16BrN3O3S
SMILES:   Brc1cc(NC(=O)N(Cc2scc(n2)C(OC)=O)C2CC2)ccc1
InChI:   InChI=1/C16H16BrN3O3S/c1-23-15(21)13-9-24-14(19-13)8-20(12-5-6-12)16(22)18-11-4-2-3-10(17)7-11/h2-4,7,9,12H,5-6,8H2,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.292 g/mol  logS: -3.96897  SlogP: 4.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117015  Sterimol/B1: 2.70138  Sterimol/B2: 3.66779  Sterimol/B3: 4.29762
  Sterimol/B4: 9.80185  Sterimol/L: 13.4017 
 
 Surface and Volume Properties
  Accessible surface: 628.157  Positive charged surface: 338.862  Negative charged surface: 289.295  Volume: 333.125
  Hydrophobic surface: 510.131  Hydrophilic surface: 118.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.