MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ACROSORGANICS-ZINC01651831

MMsINC code: MMs00010263

Type: Neutral
Formula: C₇H₉NO₂S

SMILES:

S(=O)(=O)(N)Cc1ccccc1

InChI:

InChI=1/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4089 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.22 g/mol	logS: -1.55553	SlogP: 0.7415	Reactive groups: 0

Topological Properties
Globularity: 0.0925351	Sterimol/B1: 2.95293	Sterimol/B2: 3.12674	Sterimol/B3: 3.61748
Sterimol/B4: 3.61781	Sterimol/L: 11.2837

Surface and Volume Properties
Accessible surface: 342.831	Positive charged surface: 184.091	Negative charged surface: 158.74	Volume: 150.375
Hydrophobic surface: 215.386	Hydrophilic surface: 127.445

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00010264
ACROSORGANICS-ZINC01651831