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IBS-ZINC04906400

 MMsINC code: MMs01907251
Type: Tautomer
Formula: C20H18N2O6S
SMILES:   s1cccc1/C(/O)=C\1/C(N(CC2OCCC2)C(=O)C/1=O)c1ccccc1[N+](=O)[O
-]
InChI:   InChI=1/C20H18N2O6S/c23-18(15-8-4-10-29-15)16-17(13-6-1-2-7-14(13)22(26)27)21(20(25)19(16)24)11-12-5-3-9-28-12/h1-2,4,6-8,10,12,17,23H,3,5,9,11H2/b18-16-/t12-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=142.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.438 g/mol  logS: -5.15452  SlogP: 3.3525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1877  Sterimol/B1: 2.50057  Sterimol/B2: 3.65342  Sterimol/B3: 6.57417
  Sterimol/B4: 7.312  Sterimol/L: 14.4443 
 
 Surface and Volume Properties
  Accessible surface: 564.468  Positive charged surface: 326.296  Negative charged surface: 238.172  Volume: 352.25
  Hydrophobic surface: 399.715  Hydrophilic surface: 164.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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MMs01907249
IBS-ZINC04906400