MMsINC Database Search


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MMsINC code: MMs02226406

Type: Ionized
Formula: C₉H₁₀NO₂S-

SMILES:

S(CCC(=O)[O-])c1ccccc1N

InChI:

InChI=1/C9H11NO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6,10H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2556 kcal/mol

Physical Properties
Molecular Weight: 196.25 g/mol	logS: -2.26537	SlogP: 0.5009	Reactive groups: 0

Topological Properties
Globularity: 0.0555631	Sterimol/B1: 2.92544	Sterimol/B2: 3.44508	Sterimol/B3: 3.73053
Sterimol/B4: 5.19205	Sterimol/L: 13.0492

Surface and Volume Properties
Accessible surface: 396.798	Positive charged surface: 216.904	Negative charged surface: 179.894	Volume: 182.75
Hydrophobic surface: 216.308	Hydrophilic surface: 180.49

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

search links for this molecule:

Parent related molecule:

MMs02226405
NCID-ZINC01564784