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OTAVA-ZINC01917220

 MMsINC code: MMs02566857
Type: Neutral
Formula: C26H21N3O9S
SMILES:   s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)COC(=O)CN1C(=O)c2c(cccc
2[N+](=O)[O-])C1=O
InChI:   InChI=1/C26H21N3O9S/c1-3-37-26(34)22-17(15-9-7-14(2)8-10-15)13-39-23(22)27-19(30)12-38-20(31)11-28-24(32)16-5-4-6-18(29(35)36)21(16)25(28)33/h4-10,13H,3,11-12H2,1-2H3,(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.532 g/mol  logS: -8.70381  SlogP: 3.58632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0343991  Sterimol/B1: 2.46245  Sterimol/B2: 4.03598  Sterimol/B3: 4.98091
  Sterimol/B4: 9.11787  Sterimol/L: 24.5598 
 
 Surface and Volume Properties
  Accessible surface: 850.118  Positive charged surface: 452.179  Negative charged surface: 397.94  Volume: 468.75
  Hydrophobic surface: 581.7  Hydrophilic surface: 268.418
 
 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.