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PUBCHEM-ZINC02559700

MMsINC code: MMs02900983

Type: Ionized
Formula: C₇H₈NO₂S-

SMILES:

s1cnc(C)c1CCC(=O)[O-]

InChI:

InChI=1/C7H9NO2S/c1-5-6(11-4-8-5)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.7699 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.212 g/mol	logS: -0.89406	SlogP: 0.13399	Reactive groups: 0

Topological Properties
Globularity: 0.125706	Sterimol/B1: 1.97234	Sterimol/B2: 2.91693	Sterimol/B3: 2.95292
Sterimol/B4: 6.1758	Sterimol/L: 10.8948

Surface and Volume Properties
Accessible surface: 347.471	Positive charged surface: 188.917	Negative charged surface: 158.554	Volume: 149.75
Hydrophobic surface: 204.47	Hydrophilic surface: 143.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02900982
PUBCHEM-ZINC02559700