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MMsINC code: MMs01534142

Type: Neutral
Formula: C₁₁H₁₂NO₃S-

SMILES:

S(CC(=O)N(C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C11H13NO3S/c1-12(2)10(13)7-16-9-6-4-3-5-8(9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1768 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -2.70271	SlogP: 0.2304	Reactive groups: 0

Topological Properties
Globularity: 0.0364631	Sterimol/B1: 2.79973	Sterimol/B2: 3.22661	Sterimol/B3: 3.72844
Sterimol/B4: 5.27465	Sterimol/L: 13.4974

Surface and Volume Properties
Accessible surface: 436.795	Positive charged surface: 256.631	Negative charged surface: 180.164	Volume: 220.5
Hydrophobic surface: 306.864	Hydrophilic surface: 129.931

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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Ions/Tautomers related molecules

MMs01534143
ENAMINE-ZINC04206333