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IBS-ZINC04834651

MMsINC code: MMs01899748

Type: Ionized
Formula: C₈H₆NO₂S-

SMILES:

S=C(Cc1cccnc1)C(=O)[O-]

InChI:

InChI=1/C8H7NO2S/c10-8(11)7(12)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9294 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -2.00269	SlogP: -0.25613	Reactive groups: 0

Topological Properties
Globularity: 0.13504	Sterimol/B1: 3.15739	Sterimol/B2: 3.47888	Sterimol/B3: 3.74942
Sterimol/B4: 4.16766	Sterimol/L: 10.5823

Surface and Volume Properties
Accessible surface: 345.16	Positive charged surface: 172.265	Negative charged surface: 172.895	Volume: 159.125
Hydrophobic surface: 186.221	Hydrophilic surface: 158.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01899747
IBS-ZINC04834651