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OTAVA-ZINC01925538

 MMsINC code: MMs02568066
Type: Neutral
Formula: C15H11N3O5S
SMILES:   s1cc(c2c1N=CN(C(C(O)=O)C)C2=O)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H11N3O5S/c1-8(15(20)21)17-7-16-13-12(14(17)19)11(6-24-13)9-3-2-4-10(5-9)18(22)23/h2-8H,1H3,(H,20,21)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.335 g/mol  logS: -5.48641  SlogP: 2.912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107119  Sterimol/B1: 2.42101  Sterimol/B2: 3.10754  Sterimol/B3: 4.98271
  Sterimol/B4: 7.06036  Sterimol/L: 14.4483 
 
 Surface and Volume Properties
  Accessible surface: 530.223  Positive charged surface: 235.892  Negative charged surface: 294.331  Volume: 281.25
  Hydrophobic surface: 295.472  Hydrophilic surface: 234.751
 
 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


MMs02568067
OTAVA-ZINC01925538