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CHEMDIV-ZINC02460177

 MMsINC code: MMs00877147
Type: Neutral
Formula: C21H23N3O3S2
SMILES:   S(CCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H23N3O3S2/c25-21(22-11-14-28-20-15-23-19-6-2-1-5-18(19)20)16-7-9-17(10-8-16)29(26,27)24-12-3-4-13-24/h1-2,5-10,15,23H,3-4,11-14H2,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.565 g/mol  logS: -5.10259  SlogP: 3.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311341  Sterimol/B1: 3.20055  Sterimol/B2: 4.61709  Sterimol/B3: 4.8124
  Sterimol/B4: 5.32361  Sterimol/L: 22.2386 
 
 Surface and Volume Properties
  Accessible surface: 715.392  Positive charged surface: 418.393  Negative charged surface: 291.155  Volume: 389
  Hydrophobic surface: 536.114  Hydrophilic surface: 179.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.