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CHEMBRIDGE-ZINC04660082

 MMsINC code: MMs00775105
Type: Neutral
Formula: C15H17ClN2O4S
SMILES:   Clc1cc(cc(OCC)c1O)C1NC(=S)NC(C)=C1C(OC)=O
InChI:   InChI=1/C15H17ClN2O4S/c1-4-22-10-6-8(5-9(16)13(10)19)12-11(14(20)21-3)7(2)17-15(23)18-12/h5-6,12,19H,4H2,1-3H3,(H2,17,18,23)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.83 g/mol  logS: -4.48413  SlogP: 2.5056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160804  Sterimol/B1: 3.40896  Sterimol/B2: 4.64163  Sterimol/B3: 5.29082
  Sterimol/B4: 6.60235  Sterimol/L: 14.016 
 
 Surface and Volume Properties
  Accessible surface: 561.952  Positive charged surface: 321.18  Negative charged surface: 240.772  Volume: 305.875
  Hydrophobic surface: 353.574  Hydrophilic surface: 208.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.