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ENAMINE-ZINC03421818

 MMsINC code: MMs01432347
Type: Neutral
Formula: C21H24Cl2N2O3S2
SMILES:   Clc1cc(Cl)ccc1CCNC(=O)C(NS(=O)(=O)\C=C\c1ccccc1)CCSC
InChI:   InChI=1/C21H24Cl2N2O3S2/c1-29-13-10-20(25-30(27,28)14-11-16-5-3-2-4-6-16)21(26)24-12-9-17-7-8-18(22)15-19(17)23/h2-8,11,14-15,20,25H,9-10,12-13H2,1H3,(H,24,26)/b14-11+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.472 g/mol  logS: -6.10364  SlogP: 4.36407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077685  Sterimol/B1: 2.53239  Sterimol/B2: 2.93988  Sterimol/B3: 4.32781
  Sterimol/B4: 14.0704  Sterimol/L: 18.2435 
 
 Surface and Volume Properties
  Accessible surface: 778.033  Positive charged surface: 357.013  Negative charged surface: 421.02  Volume: 430.25
  Hydrophobic surface: 635.903  Hydrophilic surface: 142.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.