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PUBCHEM-ZINC01102604

 MMsINC code: MMs02770523
Type: Neutral
Formula: C18H19BrN2O3S
SMILES:   Brc1ccccc1OC(C(=O)Nc1sc2c(CCCC2)c1C(=O)N)C
InChI:   InChI=1/C18H19BrN2O3S/c1-10(24-13-8-4-3-7-12(13)19)17(23)21-18-15(16(20)22)11-6-2-5-9-14(11)25-18/h3-4,7-8,10H,2,5-6,9H2,1H3,(H2,20,22)(H,21,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=89.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.331 g/mol  logS: -6.15523  SlogP: 3.89424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415693  Sterimol/B1: 2.32168  Sterimol/B2: 4.34644  Sterimol/B3: 5.03378
  Sterimol/B4: 6.61328  Sterimol/L: 18.2286 
 
 Surface and Volume Properties
  Accessible surface: 633.077  Positive charged surface: 354.522  Negative charged surface: 278.555  Volume: 347.75
  Hydrophobic surface: 492.189  Hydrophilic surface: 140.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.