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CHEMBLOCK-ZINC00717810

 MMsINC code: MMs00508144
Type: Neutral
Formula: C16H19BrN2O3S
SMILES:   Brc1sc(cc1)C1NC(=O)NC(C)=C1C(OC1CCCCC1)=O
InChI:   InChI=1/C16H19BrN2O3S/c1-9-13(15(20)22-10-5-3-2-4-6-10)14(19-16(21)18-9)11-7-8-12(17)23-11/h7-8,10,14H,2-6H2,1H3,(H2,18,19,21)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.309 g/mol  logS: -5.19702  SlogP: 4.1099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112197  Sterimol/B1: 2.28144  Sterimol/B2: 3.27914  Sterimol/B3: 4.58887
  Sterimol/B4: 10.1567  Sterimol/L: 14.6682 
 
 Surface and Volume Properties
  Accessible surface: 565.8  Positive charged surface: 311.118  Negative charged surface: 254.682  Volume: 324.25
  Hydrophobic surface: 455.048  Hydrophilic surface: 110.752
 
 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.