MMsINC Database Search


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MMsINC code: MMs02345080

Type: Neutral
Formula: C₈H₉NO₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)C=C

InChI:

InChI=1/C8H9NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-6H,1H2,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2341 kcal/mol

Physical Properties
Molecular Weight: 183.231 g/mol	logS: -2.70818	SlogP: 0.977	Reactive groups: 0

Topological Properties
Globularity: 0.0564381	Sterimol/B1: 2.82874	Sterimol/B2: 2.94529	Sterimol/B3: 3.16063
Sterimol/B4: 4.52587	Sterimol/L: 12.0459

Surface and Volume Properties
Accessible surface: 362.45	Positive charged surface: 169.657	Negative charged surface: 192.794	Volume: 162.125
Hydrophobic surface: 194.668	Hydrophilic surface: 167.782

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02345081
NCID-ZINC01720088