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IBS-ZINC02342348

 MMsINC code: MMs01837727
Type: Neutral
Formula: C21H22N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccc(cc2O)C)cc1
InChI:   InChI=1/C21H22N4O5S/c1-14-2-7-17(20(26)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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Potential Energy
Epot(MMFF94)=109.687 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: 0.016771  Sterimol/B1: 3.09879  Sterimol/B2: 3.32349  Sterimol/B3: 3.92935
  Sterimol/B4: 5.32148  Sterimol/L: 22.8716 
 
 Surface and Volume Properties
  Accessible surface: 710.065  Positive charged surface: 442.192  Negative charged surface: 267.873  Volume: 390.375
  Hydrophobic surface: 503.985  Hydrophilic surface: 206.08
 
 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.