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ENAMINE-ZINC03214868

 MMsINC code: MMs01309176
Type: Neutral
Formula: C21H17ClN4O5S2
SMILES:   Clc1cc2NC3(NS(=O)(=O)c2cc1S(=O)(=O)N)c1c(N(Cc2ccccc2)C3=O)cc
cc1
InChI:   InChI=1/C21H17ClN4O5S2/c22-15-10-16-19(11-18(15)32(23,28)29)33(30,31)25-21(24-16)14-8-4-5-9-17(14)26(20(21)27)12-13-6-2-1-3-7-13/h1-11,24-25H,12H2,(H2,23,28,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.975 g/mol  logS: -5.96576  SlogP: 2.6689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133498  Sterimol/B1: 2.69405  Sterimol/B2: 3.05775  Sterimol/B3: 5.75496
  Sterimol/B4: 7.81286  Sterimol/L: 16.5312 
 
 Surface and Volume Properties
  Accessible surface: 667.146  Positive charged surface: 304.346  Negative charged surface: 362.8  Volume: 398.5
  Hydrophobic surface: 418.5  Hydrophilic surface: 248.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules


MMs01309177
ENAMINE-ZINC03214868