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PUBCHEM-ZINC05882392

 MMsINC code: MMs03427036
Type: Neutral
Formula: C15H17Cl2N3O3S
SMILES:   Clc1cc(S(=O)c2n(C)c(nc2C(C)C)COC(=O)N)cc(Cl)c1
InChI:   InChI=1/C15H17Cl2N3O3S/c1-8(2)13-14(20(3)12(19-13)7-23-15(18)21)24(22)11-5-9(16)4-10(17)6-11/h4-6,8H,7H2,1-3H3,(H2,18,21)/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.291 g/mol  logS: -4.65467  SlogP: 4.2379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263361  Sterimol/B1: 2.16486  Sterimol/B2: 4.24287  Sterimol/B3: 4.9098
  Sterimol/B4: 11.0397  Sterimol/L: 14.353 
 
 Surface and Volume Properties
  Accessible surface: 601.637  Positive charged surface: 323.332  Negative charged surface: 278.305  Volume: 327.75
  Hydrophobic surface: 388.461  Hydrophilic surface: 213.176
 
 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.