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CHEMBRIDGE-ZINC04818916

 MMsINC code: MMs00790888
Type: Tautomer
Formula: C19H19N3O5S
SMILES:   s1cccc1/C(/O)=C/1\C(N(CCN(C)C)C(=O)C\1=O)c1cc([N+](=O)[O-])c
cc1
InChI:   InChI=1/C19H19N3O5S/c1-20(2)8-9-21-16(12-5-3-6-13(11-12)22(26)27)15(18(24)19(21)25)17(23)14-7-4-10-28-14/h3-7,10-11,16,23H,8-9H2,1-2H3/b17-15+/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -4.35739  SlogP: 2.7351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157149  Sterimol/B1: 2.55989  Sterimol/B2: 3.37259  Sterimol/B3: 6.19147
  Sterimol/B4: 8.90793  Sterimol/L: 15.8291 
 
 Surface and Volume Properties
  Accessible surface: 630.641  Positive charged surface: 358.236  Negative charged surface: 272.405  Volume: 355.5
  Hydrophobic surface: 454.431  Hydrophilic surface: 176.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00790886
CHEMBRIDGE-ZINC04818916