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IBS-ZINC02312337

 MMsINC code: MMs01829781
Type: Neutral
Formula: C20H17N5O5S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)\C=C\c2cc([N+](=O)[O-])cc
c2)cc1
InChI:   InChI=1/C20H17N5O5S/c1-14-11-12-21-20(22-14)24-31(29,30)18-8-6-16(7-9-18)23-19(26)10-5-15-3-2-4-17(13-15)25(27)28/h2-13H,1H3,(H,23,26)(H,21,22,24)/b10-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.452 g/mol  logS: -6.13075  SlogP: 3.14592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397941  Sterimol/B1: 2.31474  Sterimol/B2: 2.48313  Sterimol/B3: 5.56938
  Sterimol/B4: 8.81734  Sterimol/L: 19.2958 
 
 Surface and Volume Properties
  Accessible surface: 694.492  Positive charged surface: 340.275  Negative charged surface: 354.217  Volume: 374.75
  Hydrophobic surface: 461.236  Hydrophilic surface: 233.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.