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NANOSIN-ZINC01508966

 MMsINC code: MMs02196098
Type: Neutral
Formula: C20H20N2O4S2
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ccccc1S(=O)(=O)NCc1ccccc1
InChI:   InChI=1/C20H20N2O4S2/c23-27(24,21-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)28(25,26)22-16-18-11-5-2-6-12-18/h1-14,21-22H,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -4.59664  SlogP: 3.1764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133665  Sterimol/B1: 2.22145  Sterimol/B2: 3.98989  Sterimol/B3: 5.14145
  Sterimol/B4: 9.25906  Sterimol/L: 16.666 
 
 Surface and Volume Properties
  Accessible surface: 640.252  Positive charged surface: 338.552  Negative charged surface: 301.7  Volume: 365.25
  Hydrophobic surface: 530.896  Hydrophilic surface: 109.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.