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IFLAB-ZINC02720972

 MMsINC code: MMs02001863
Type: Neutral
Formula: C23H21N5O5S
SMILES:   S(CC(=O)NCC1OCCC1)C1=Nc2c([nH]c3c2cccc3)C(=O)N1c1ccc([N+](=O
)[O-])cc1
InChI:   InChI=1/C23H21N5O5S/c29-19(24-12-16-4-3-11-33-16)13-34-23-26-20-17-5-1-2-6-18(17)25-21(20)22(30)27(23)14-7-9-15(10-8-14)28(31)32/h1-2,5-10,16,25H,3-4,11-13H2,(H,24,29)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=115.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.517 g/mol  logS: -7.0578  SlogP: 3.7524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356882  Sterimol/B1: 2.91247  Sterimol/B2: 3.4775  Sterimol/B3: 3.80108
  Sterimol/B4: 14.4199  Sterimol/L: 17.4792 
 
 Surface and Volume Properties
  Accessible surface: 765.836  Positive charged surface: 442.025  Negative charged surface: 317.297  Volume: 418.375
  Hydrophobic surface: 535.802  Hydrophilic surface: 230.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.