MMsINC Database Search


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MMsINC code: MMs02683491

Type: Neutral
Formula: C₁₀H₁₃NO₄S

SMILES:

S(=O)(=O)(NCC(OC)=O)Cc1ccccc1

InChI:

InChI=1/C10H13NO4S/c1-15-10(12)7-11-16(13,14)8-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2111 kcal/mol

Physical Properties
Molecular Weight: 243.283 g/mol	logS: -1.57507	SlogP: 0.5454	Reactive groups: 1

Topological Properties
Globularity: 0.0352819	Sterimol/B1: 2.55682	Sterimol/B2: 3.53056	Sterimol/B3: 3.87994
Sterimol/B4: 4.13779	Sterimol/L: 15.7925

Surface and Volume Properties
Accessible surface: 447.62	Positive charged surface: 280.746	Negative charged surface: 166.874	Volume: 214
Hydrophobic surface: 321.449	Hydrophilic surface: 126.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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: no related molecules available.