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CHEMBLOCK-ZINC03669438

 MMsINC code: MMs00539978
Type: Neutral
Formula: C15H13N3O6S
SMILES:   S(CC(OC)=O)C=1NC(=O)CC(C=1C#N)c1cc([N+](=O)[O-])c(O)cc1
InChI:   InChI=1/C15H13N3O6S/c1-24-14(21)7-25-15-10(6-16)9(5-13(20)17-15)8-2-3-12(19)11(4-8)18(22)23/h2-4,9,19H,5,7H2,1H3,(H,17,20)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.35 g/mol  logS: -4.34042  SlogP: 1.54528  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100063  Sterimol/B1: 3.71409  Sterimol/B2: 5.08278  Sterimol/B3: 5.12726
  Sterimol/B4: 5.91069  Sterimol/L: 17.3932 
 
 Surface and Volume Properties
  Accessible surface: 575.949  Positive charged surface: 302.698  Negative charged surface: 273.251  Volume: 299.125
  Hydrophobic surface: 267.544  Hydrophilic surface: 308.405
 
 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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Ions/Tautomers related molecules: no related molecules available.