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CHEMDIV-ZINC03624915

 MMsINC code: MMs00911717
Type: Neutral
Formula: C23H28Cl2N2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CCCC2C(=O)NCCOc2ccc(cc2)C(C)(C)C)ccc1Cl
InChI:   InChI=1/C23H28Cl2N2O4S/c1-23(2,3)16-6-8-17(9-7-16)31-14-12-26-22(28)21-5-4-13-27(21)32(29,30)18-10-11-19(24)20(25)15-18/h6-11,15,21H,4-5,12-14H2,1-3H3,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.459 g/mol  logS: -7.35627  SlogP: 4.6392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551876  Sterimol/B1: 3.3698  Sterimol/B2: 5.00795  Sterimol/B3: 5.52316
  Sterimol/B4: 6.18095  Sterimol/L: 20.4778 
 
 Surface and Volume Properties
  Accessible surface: 783.272  Positive charged surface: 433.564  Negative charged surface: 349.708  Volume: 447
  Hydrophobic surface: 653.19  Hydrophilic surface: 130.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.