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CHEMDIV-ZINC01514756

 MMsINC code: MMs00867197
Type: Neutral
Formula: C14H15BrN2O2S
SMILES:   Brc1cc(-c2nc(sc2C)N2CCOCC2)c(O)cc1
InChI:   InChI=1/C14H15BrN2O2S/c1-9-13(11-8-10(15)2-3-12(11)18)16-14(20-9)17-4-6-19-7-5-17/h2-3,8,18H,4-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.256 g/mol  logS: -4.51215  SlogP: 3.42322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505484  Sterimol/B1: 2.16997  Sterimol/B2: 2.2399  Sterimol/B3: 4.734
  Sterimol/B4: 7.1989  Sterimol/L: 15.3499 
 
 Surface and Volume Properties
  Accessible surface: 526.1  Positive charged surface: 299.549  Negative charged surface: 226.55  Volume: 285.375
  Hydrophobic surface: 451.543  Hydrophilic surface: 74.557
 
 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.