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ACROSORGANICS-ZINC01651831

MMsINC code: MMs00010264

Type: Ionized
Formula: C₇H₈NO₂S-

SMILES:

S(=O)([O-])(=[NH])Cc1ccccc1

InChI:

InChI=1/C7H8NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H-,8,9,10)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6585 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.212 g/mol	logS: -1.57992	SlogP: 1.0657	Reactive groups: 0

Topological Properties
Globularity: 0.0982876	Sterimol/B1: 2.95313	Sterimol/B2: 3.14091	Sterimol/B3: 3.62302
Sterimol/B4: 3.76352	Sterimol/L: 11.269

Surface and Volume Properties
Accessible surface: 337.175	Positive charged surface: 159.452	Negative charged surface: 177.723	Volume: 148.375
Hydrophobic surface: 238.199	Hydrophilic surface: 98.976

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:

MMs00010263
ACROSORGANICS-ZINC01651831