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MMsINC code: MMs02223140

Type: Neutral
Formula: C₉H₁₁NO₃S

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)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7454 kcal/mol

Physical Properties
Molecular Weight: 213.257 g/mol	logS: -1.24943	SlogP: 0.87987	Reactive groups: 0

Topological Properties
Globularity: 0.17371	Sterimol/B1: 2.10947	Sterimol/B2: 3.22947	Sterimol/B3: 3.28348
Sterimol/B4: 7.65966	Sterimol/L: 10.5219

Surface and Volume Properties
Accessible surface: 403.207	Positive charged surface: 204.822	Negative charged surface: 198.385	Volume: 190.625
Hydrophobic surface: 275.188	Hydrophilic surface: 128.019

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02223141
NCID-ZINC01560891