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PUBCHEM-ZINC03743343

 MMsINC code: MMs03067543
Type: Neutral
Formula: C18H20BrNO3S
SMILES:   Brc1cc(C(N2CCCC2C(O)=O)c2ccsc2)c(OCC)cc1
InChI:   InChI=1/C18H20BrNO3S/c1-2-23-16-6-5-13(19)10-14(16)17(12-7-9-24-11-12)20-8-3-4-15(20)18(21)22/h5-7,9-11,15,17H,2-4,8H2,1H3,(H,21,22)/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=112.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.332 g/mol  logS: -4.69418  SlogP: 4.6432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286517  Sterimol/B1: 2.37407  Sterimol/B2: 3.80819  Sterimol/B3: 7.19455
  Sterimol/B4: 8.68095  Sterimol/L: 12.6545 
 
 Surface and Volume Properties
  Accessible surface: 568.407  Positive charged surface: 303.139  Negative charged surface: 265.268  Volume: 340
  Hydrophobic surface: 490.388  Hydrophilic surface: 78.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.