MMsINC Database Search


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MMsINC code: MMs02316690

Type: Ionized
Formula: C₁₁H₈NO₅S-

SMILES:

S(=O)(=O)([O-])c1c2c(cccc2[N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C11H9NO5S/c1-7-5-6-10(18(15,16)17)11-8(7)3-2-4-9(11)12(13)14/h2-6H,1H3,(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5658 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -4.6485	SlogP: 1.96052	Reactive groups: 0

Topological Properties
Globularity: 0.0687776	Sterimol/B1: 3.21627	Sterimol/B2: 3.43051	Sterimol/B3: 5.01247
Sterimol/B4: 5.46421	Sterimol/L: 11.0633

Surface and Volume Properties
Accessible surface: 407.743	Positive charged surface: 142.831	Negative charged surface: 255.298	Volume: 211.375
Hydrophobic surface: 250.07	Hydrophilic surface: 157.673

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02316689
NCID-ZINC01683091