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NANOSIN-ZINC01877817

 MMsINC code: MMs02199269
Type: Neutral
Formula: C21H14N3O6S+
SMILES:   S(=O)(=O)(NC1=C([n+]2ccccc2)C(=O)c2c(cccc2)C1=O)c1ccc([N+](=
O)[O-])cc1
InChI:   InChI=1/C21H13N3O6S/c25-20-16-6-2-3-7-17(16)21(26)19(23-12-4-1-5-13-23)18(20)22-31(29,30)15-10-8-14(9-11-15)24(27)28/h1-13H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.424 g/mol  logS: -5.60883  SlogP: 2.1086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17272  Sterimol/B1: 3.14633  Sterimol/B2: 4.01499  Sterimol/B3: 5.29668
  Sterimol/B4: 9.35449  Sterimol/L: 15.6387 
 
 Surface and Volume Properties
  Accessible surface: 622.183  Positive charged surface: 290.729  Negative charged surface: 331.454  Volume: 359.375
  Hydrophobic surface: 419.761  Hydrophilic surface: 202.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.