MMsINC Database Search


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MMsINC code: MMs02223141

Type: Ionized
Formula: C₉H₁₀NO₃S-

SMILES:

s1cc(cc1)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C9H11NO3S/c1-6(11)10-8(9(12)13)4-7-2-3-14-5-7/h2-3,5,8H,4H2,1H3,(H,10,11)(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6519 kcal/mol

Physical Properties
Molecular Weight: 212.249 g/mol	logS: -1.50988	SlogP: -0.45483	Reactive groups: 0

Topological Properties
Globularity: 0.214936	Sterimol/B1: 2.31261	Sterimol/B2: 3.23189	Sterimol/B3: 3.49831
Sterimol/B4: 7.70691	Sterimol/L: 10.4043

Surface and Volume Properties
Accessible surface: 392.707	Positive charged surface: 188.323	Negative charged surface: 204.384	Volume: 190
Hydrophobic surface: 271.529	Hydrophilic surface: 121.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02223140
NCID-ZINC01560891