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ENAMINE-ZINC02665030

 MMsINC code: MMs01284686
Type: Neutral
Formula: C21H19Cl2N3O5S2
SMILES:   Clc1cc(Cl)ccc1\C=C/1\SC(=O)N(CCNC(=O)C(NS(=O)(=O)c2ccccc2)C)
C\1=O
InChI:   InChI=1/C21H19Cl2N3O5S2/c1-13(25-33(30,31)16-5-3-2-4-6-16)19(27)24-9-10-26-20(28)18(32-21(26)29)11-14-7-8-15(22)12-17(14)23/h2-8,11-13,25H,9-10H2,1H3,(H,24,27)/b18-11-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.437 g/mol  logS: -6.58535  SlogP: 3.5129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347081  Sterimol/B1: 3.12663  Sterimol/B2: 4.81352  Sterimol/B3: 5.42355
  Sterimol/B4: 5.62364  Sterimol/L: 24.0198 
 
 Surface and Volume Properties
  Accessible surface: 764.088  Positive charged surface: 320.275  Negative charged surface: 443.813  Volume: 431.125
  Hydrophobic surface: 521.397  Hydrophilic surface: 242.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.