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PUBCHEM-ZINC01470156

 MMsINC code: MMs02810554
Type: Neutral
Formula: C15H22Cl3N3O2S
SMILES:   ClC(Cl)(Cl)C(Oc1nc(SC(C)C)nc(c1)C)NC(=O)C(C)(C)C
InChI:   InChI=1/C15H22Cl3N3O2S/c1-8(2)24-13-19-9(3)7-10(20-13)23-12(15(16,17)18)21-11(22)14(4,5)6/h7-8,12H,1-6H3,(H,21,22)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.785 g/mol  logS: -6.31406  SlogP: 4.94282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.41017  Sterimol/B1: 2.06738  Sterimol/B2: 3.8788  Sterimol/B3: 7.01678
  Sterimol/B4: 9.76226  Sterimol/L: 12.5178 
 
 Surface and Volume Properties
  Accessible surface: 618.112  Positive charged surface: 300.683  Negative charged surface: 317.429  Volume: 363.25
  Hydrophobic surface: 325.793  Hydrophilic surface: 292.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.