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IBS-ZINC02205296

 MMsINC code: MMs01802222
Type: Neutral
Formula: C21H22N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(ccc2O)C)cc1
InChI:   InChI=1/C21H22N4O5S/c1-14-2-7-20(26)17(12-14)18-13-19(24-23-18)21(27)22-15-3-5-16(6-4-15)31(28,29)25-8-10-30-11-9-25/h2-7,12-13,26H,8-11H2,1H3,(H,22,27)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.496 g/mol  logS: -4.65602  SlogP: 2.36392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180663  Sterimol/B1: 2.90904  Sterimol/B2: 3.38566  Sterimol/B3: 3.80054
  Sterimol/B4: 5.87617  Sterimol/L: 22.4253 
 
 Surface and Volume Properties
  Accessible surface: 712.809  Positive charged surface: 453.663  Negative charged surface: 259.146  Volume: 389
  Hydrophobic surface: 500.357  Hydrophilic surface: 212.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.