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PUBCHEM-ZINC05027890

 MMsINC code: MMs03190452
Type: Neutral
Formula: C11H13N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)Nc2cc([N+](=O)[O-])ccc2)CC1
InChI:   InChI=1/C11H13N3O5S/c15-11(13-9-4-5-20(18,19)7-9)12-8-2-1-3-10(6-8)14(16)17/h1-3,6,9H,4-5,7H2,(H2,12,13,15)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.307 g/mol  logS: -2.6802  SlogP: 0.9034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600126  Sterimol/B1: 2.55631  Sterimol/B2: 3.5362  Sterimol/B3: 4.008
  Sterimol/B4: 6.11178  Sterimol/L: 15.996 
 
 Surface and Volume Properties
  Accessible surface: 495.616  Positive charged surface: 241.783  Negative charged surface: 253.833  Volume: 240.875
  Hydrophobic surface: 280.272  Hydrophilic surface: 215.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.