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IBS-ZINC04870970

 MMsINC code: MMs01903923
Type: Neutral
Formula: C20H18N2O6S
SMILES:   s1cccc1C(=O)C1C(N(CC2OCCC2)C(=O)C1=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H18N2O6S/c23-18(15-7-3-9-29-15)16-17(12-4-1-5-13(10-12)22(26)27)21(20(25)19(16)24)11-14-6-2-8-28-14/h1,3-5,7,9-10,14,16-17H,2,6,8,11H2/t14-,16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=84.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.438 g/mol  logS: -5.05286  SlogP: 2.8823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231199  Sterimol/B1: 3.39718  Sterimol/B2: 3.72068  Sterimol/B3: 6.53494
  Sterimol/B4: 8.18464  Sterimol/L: 15.6591 
 
 Surface and Volume Properties
  Accessible surface: 642.36  Positive charged surface: 316.096  Negative charged surface: 326.265  Volume: 360.125
  Hydrophobic surface: 464.142  Hydrophilic surface: 178.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01903926
IBS-ZINC04870970


MMs01903924
IBS-ZINC04870970


MMs01903925
IBS-ZINC04870970