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CHEMBLOCK-ZINC04008692

 MMsINC code: MMs00541486
Type: Neutral
Formula: C14H17BrN2O3S
SMILES:   Brc1sc(cc1)C1NC(=O)NC(C)=C1C(OCCCC)=O
InChI:   InChI=1/C14H17BrN2O3S/c1-3-4-7-20-13(18)11-8(2)16-14(19)17-12(11)9-5-6-10(15)21-9/h5-6,12H,3-4,7H2,1-2H3,(H2,16,17,19)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.271 g/mol  logS: -4.77008  SlogP: 3.5773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101271  Sterimol/B1: 2.89754  Sterimol/B2: 4.47682  Sterimol/B3: 5.3969
  Sterimol/B4: 7.23343  Sterimol/L: 15.0844 
 
 Surface and Volume Properties
  Accessible surface: 560.53  Positive charged surface: 300.622  Negative charged surface: 259.908  Volume: 301.75
  Hydrophobic surface: 420.515  Hydrophilic surface: 140.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.