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IFLAB-ZINC00074955

 MMsINC code: MMs01973034
Type: Neutral
Formula: C14H11NO5S
SMILES:   S(=O)(CC(Oc1ccccc1)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H11NO5S/c16-14(20-11-6-2-1-3-7-11)10-21(19)13-9-5-4-8-12(13)15(17)18/h1-9H,10H2/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=89.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.31 g/mol  logS: -4.60578  SlogP: 2.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267531  Sterimol/B1: 2.92844  Sterimol/B2: 3.45328  Sterimol/B3: 4.07739
  Sterimol/B4: 4.89413  Sterimol/L: 16.5772 
 
 Surface and Volume Properties
  Accessible surface: 514.113  Positive charged surface: 246.25  Negative charged surface: 267.863  Volume: 258.25
  Hydrophobic surface: 382.462  Hydrophilic surface: 131.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.