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ENAMINE-ZINC03420954

 MMsINC code: MMs01431931
Type: Neutral
Formula: C16H15BrN2O3S
SMILES:   Brc1cc(CN(C)C2=NS(=O)(=O)c3c2cccc3)c(OC)cc1
InChI:   InChI=1/C16H15BrN2O3S/c1-19(10-11-9-12(17)7-8-14(11)22-2)16-13-5-3-4-6-15(13)23(20,21)18-16/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.277 g/mol  logS: -4.82991  SlogP: 3.305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149705  Sterimol/B1: 2.2344  Sterimol/B2: 3.392  Sterimol/B3: 4.258
  Sterimol/B4: 7.60139  Sterimol/L: 14.4939 
 
 Surface and Volume Properties
  Accessible surface: 533.175  Positive charged surface: 272.914  Negative charged surface: 260.26  Volume: 312
  Hydrophobic surface: 452.849  Hydrophilic surface: 80.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.