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ENAMINE-ZINC03341837

 MMsINC code: MMs01383576
Type: Neutral
Formula: C16H17BrN4O4S
SMILES:   Brc1cc(OCCOn2nnc3c2cc(S(=O)(=O)N(C)C)cc3)ccc1
InChI:   InChI=1/C16H17BrN4O4S/c1-20(2)26(22,23)14-6-7-15-16(11-14)21(19-18-15)25-9-8-24-13-5-3-4-12(17)10-13/h3-7,10-11H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.306 g/mol  logS: -4.03212  SlogP: 1.9517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04706  Sterimol/B1: 2.4252  Sterimol/B2: 3.18494  Sterimol/B3: 4.3631
  Sterimol/B4: 8.62276  Sterimol/L: 17.6176 
 
 Surface and Volume Properties
  Accessible surface: 662.473  Positive charged surface: 346.31  Negative charged surface: 316.163  Volume: 349.375
  Hydrophobic surface: 536.404  Hydrophilic surface: 126.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.