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ENAMINE-ZINC03331891

 MMsINC code: MMs01377265
Type: Neutral
Formula: C24H21Cl2N3O3S
SMILES:   Clc1ccccc1C(CNC(=O)CNS(=O)(=O)c1ccc(Cl)cc1)c1c2c([nH]c1)cccc
2
InChI:   InChI=1/C24H21Cl2N3O3S/c25-16-9-11-17(12-10-16)33(31,32)29-15-24(30)28-14-20(18-5-1-3-7-22(18)26)21-13-27-23-8-4-2-6-19(21)23/h1-13,20,27,29H,14-15H2,(H,28,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.422 g/mol  logS: -6.62574  SlogP: 4.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117924  Sterimol/B1: 2.22019  Sterimol/B2: 3.71204  Sterimol/B3: 6.02338
  Sterimol/B4: 9.81139  Sterimol/L: 18.8491 
 
 Surface and Volume Properties
  Accessible surface: 762.322  Positive charged surface: 338.044  Negative charged surface: 419.562  Volume: 433.625
  Hydrophobic surface: 596.177  Hydrophilic surface: 166.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.