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CHEMBRIDGE-ZINC01069619

 MMsINC code: MMs00657863
Type: Neutral
Formula: C21H21N3O5S
SMILES:   S(CC=1NC(=O)NC(C=1C(OCC)=O)c1cc([N+](=O)[O-])ccc1)Cc1ccccc1
InChI:   InChI=1/C21H21N3O5S/c1-2-29-20(25)18-17(13-30-12-14-7-4-3-5-8-14)22-21(26)23-19(18)15-9-6-10-16(11-15)24(27)28/h3-11,19H,2,12-13H2,1H3,(H2,22,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.481 g/mol  logS: -6.38742  SlogP: 4.0612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172538  Sterimol/B1: 2.408  Sterimol/B2: 3.58371  Sterimol/B3: 6.22505
  Sterimol/B4: 9.91924  Sterimol/L: 16.636 
 
 Surface and Volume Properties
  Accessible surface: 664.943  Positive charged surface: 346.985  Negative charged surface: 317.958  Volume: 385.375
  Hydrophobic surface: 415.538  Hydrophilic surface: 249.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.