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ENAMINE-ZINC03221077

 MMsINC code: MMs01313394
Type: Neutral
Formula: C17H11Cl2N3O3S
SMILES:   Clc1cc(Cl)cnc1NC(=O)CN1S(=O)(=O)c2c3c(cccc13)ccc2
InChI:   InChI=1/C17H11Cl2N3O3S/c18-11-7-12(19)17(20-8-11)21-15(23)9-22-13-5-1-3-10-4-2-6-14(16(10)13)26(22,24)25/h1-8H,9H2,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.265 g/mol  logS: -5.87281  SlogP: 3.689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122983  Sterimol/B1: 2.46578  Sterimol/B2: 3.15988  Sterimol/B3: 5.83767
  Sterimol/B4: 7.42093  Sterimol/L: 16.563 
 
 Surface and Volume Properties
  Accessible surface: 592.193  Positive charged surface: 248.451  Negative charged surface: 332.671  Volume: 321.875
  Hydrophobic surface: 480.971  Hydrophilic surface: 111.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.