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PUBCHEM-ZINC02891041

 MMsINC code: MMs02955147
Type: Neutral
Formula: C24H25ClN2O3S2
SMILES:   Clc1ccc(N(S(=O)(=O)C)C(C(=O)Nc2ccc(cc2C)CSc2ccccc2)C)cc1
InChI:   InChI=1/C24H25ClN2O3S2/c1-17-15-19(16-31-22-7-5-4-6-8-22)9-14-23(17)26-24(28)18(2)27(32(3,29)30)21-12-10-20(25)11-13-21/h4-15,18H,16H2,1-3H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.06 g/mol  logS: -7.30614  SlogP: 6.00032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662392  Sterimol/B1: 2.04944  Sterimol/B2: 3.69177  Sterimol/B3: 5.03811
  Sterimol/B4: 11.0603  Sterimol/L: 20.8108 
 
 Surface and Volume Properties
  Accessible surface: 762.543  Positive charged surface: 375.002  Negative charged surface: 387.541  Volume: 439.25
  Hydrophobic surface: 642.491  Hydrophilic surface: 120.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.