MMsINC Database Search


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MMsINC code: MMs02345081

Type: Ionized
Formula: C₈H₈NO₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C=C

InChI:

InChI=1/C8H8NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-6H,1H2,(H-,9,10,11)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9961 kcal/mol

Physical Properties
Molecular Weight: 182.223 g/mol	logS: -2.73257	SlogP: 1.3012	Reactive groups: 0

Topological Properties
Globularity: 0.0587705	Sterimol/B1: 2.97131	Sterimol/B2: 3.06726	Sterimol/B3: 3.20402
Sterimol/B4: 4.38943	Sterimol/L: 11.9771

Surface and Volume Properties
Accessible surface: 358.346	Positive charged surface: 147.501	Negative charged surface: 210.844	Volume: 161.75
Hydrophobic surface: 217.648	Hydrophilic surface: 140.698

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02345080
NCID-ZINC01720088