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ASINEX-ZINC01329371

 MMsINC code: MMs00236633
Type: Neutral
Formula: C25H30N2O4S2
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C)C(CC)C)c1ccc(S(=O)(=O)NCc2ccccc2)cc
1
InChI:   InChI=1/C25H30N2O4S2/c1-4-21(3)27(19-23-12-10-20(2)11-13-23)33(30,31)25-16-14-24(15-17-25)32(28,29)26-18-22-8-6-5-7-9-22/h5-17,21,26H,4,18-19H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.657 g/mol  logS: -6.00233  SlogP: 4.99572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439304  Sterimol/B1: 2.37187  Sterimol/B2: 4.27078  Sterimol/B3: 4.62815
  Sterimol/B4: 8.23178  Sterimol/L: 22.0363 
 
 Surface and Volume Properties
  Accessible surface: 750.766  Positive charged surface: 416.951  Negative charged surface: 333.815  Volume: 455.375
  Hydrophobic surface: 589.246  Hydrophilic surface: 161.52
 
 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.