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PUBCHEM-ZINC00961653

 MMsINC code: MMs02744899
Type: Neutral
Formula: C16H17Cl2N3O3S
SMILES:   Clc1c(NC(=O)N(Cc2scc(n2)C(OC)=O)CCC)cccc1Cl
InChI:   InChI=1/C16H17Cl2N3O3S/c1-3-7-21(8-13-19-12(9-25-13)15(22)24-2)16(23)20-11-6-4-5-10(17)14(11)18/h4-6,9H,3,7-8H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.302 g/mol  logS: -4.32376  SlogP: 4.947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113604  Sterimol/B1: 2.31835  Sterimol/B2: 4.06173  Sterimol/B3: 4.32772
  Sterimol/B4: 10.7177  Sterimol/L: 14.2471 
 
 Surface and Volume Properties
  Accessible surface: 640.197  Positive charged surface: 341.584  Negative charged surface: 298.613  Volume: 342.625
  Hydrophobic surface: 539.192  Hydrophilic surface: 101.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.