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OTAVA-ZINC01917134

 MMsINC code: MMs02566794
Type: Neutral
Formula: C23H21N3O9S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)COC(=O)CN1C(=O)c2c(cccc2[N+](
=O)[O-])C1=O
InChI:   InChI=1/C23H21N3O9S/c1-2-34-23(31)19-12-6-3-4-9-15(12)36-20(19)24-16(27)11-35-17(28)10-25-21(29)13-7-5-8-14(26(32)33)18(13)22(25)30/h5,7-8H,2-4,6,9-11H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.499 g/mol  logS: -6.89232  SlogP: 2.48964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0369238  Sterimol/B1: 2.49174  Sterimol/B2: 4.25047  Sterimol/B3: 4.824
  Sterimol/B4: 10.273  Sterimol/L: 22.078 
 
 Surface and Volume Properties
  Accessible surface: 792.372  Positive charged surface: 463.942  Negative charged surface: 328.43  Volume: 431.75
  Hydrophobic surface: 520.015  Hydrophilic surface: 272.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.