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PUBCHEM-ZINC05882417

 MMsINC code: MMs03427041
Type: Neutral
Formula: C17H21Cl2N3O3S
SMILES:   Clc1cc(Sc2n(C)c(nc2C(C)C)COCCOC(=O)N)cc(Cl)c1
InChI:   InChI=1/C17H21Cl2N3O3S/c1-10(2)15-16(26-13-7-11(18)6-12(19)8-13)22(3)14(21-15)9-24-4-5-25-17(20)23/h6-8,10H,4-5,9H2,1-3H3,(H2,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.345 g/mol  logS: -5.52854  SlogP: 5.239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260233  Sterimol/B1: 2.14663  Sterimol/B2: 4.70368  Sterimol/B3: 4.76781
  Sterimol/B4: 10.8894  Sterimol/L: 14.9989 
 
 Surface and Volume Properties
  Accessible surface: 675.797  Positive charged surface: 389.425  Negative charged surface: 286.372  Volume: 367.625
  Hydrophobic surface: 492.52  Hydrophilic surface: 183.277
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.