MMsINC Database Search


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MMsINC code: MMs00275054

Type: Ionized
Formula: C₁₀H₈NO₅S-

SMILES:

S1(=O)(=O)N(CCC(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C10H9NO5S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.9429 kcal/mol

Physical Properties
Molecular Weight: 254.242 g/mol	logS: -1.96468	SlogP: -1.0289	Reactive groups: 0

Topological Properties
Globularity: 0.0634081	Sterimol/B1: 3.06931	Sterimol/B2: 3.14142	Sterimol/B3: 3.42082
Sterimol/B4: 5.00663	Sterimol/L: 13.396

Surface and Volume Properties
Accessible surface: 419.403	Positive charged surface: 177.955	Negative charged surface: 241.449	Volume: 201.375
Hydrophobic surface: 216.813	Hydrophilic surface: 202.59

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00275053
ASINEX-ZINC02568866