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CHEMDIV-ZINC03029553

 MMsINC code: MMs00904981
Type: Neutral
Formula: C23H24ClN3O4S
SMILES:   Clc1c2cc(S(=O)(=O)N3CCOCC3)ccc2ncc1C(=O)NCCc1ccc(cc1)C
InChI:   InChI=1/C23H24ClN3O4S/c1-16-2-4-17(5-3-16)8-9-25-23(28)20-15-26-21-7-6-18(14-19(21)22(20)24)32(29,30)27-10-12-31-13-11-27/h2-7,14-15H,8-13H2,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.981 g/mol  logS: -5.36217  SlogP: 3.18999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257756  Sterimol/B1: 3.69269  Sterimol/B2: 3.81968  Sterimol/B3: 4.09543
  Sterimol/B4: 6.89075  Sterimol/L: 23.3453 
 
 Surface and Volume Properties
  Accessible surface: 737.344  Positive charged surface: 450.332  Negative charged surface: 281.477  Volume: 423
  Hydrophobic surface: 617.235  Hydrophilic surface: 120.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.