MMsINC Database Search


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MMsINC code: MMs01242689

Type: Neutral
Formula: C₉H₁₁NO₄S

SMILES:

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

InChI:

InChI=1/C9H11NO4S/c11-9(12)6-10-15(13,14)7-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4558 kcal/mol

Physical Properties
Molecular Weight: 229.256 g/mol	logS: -1.16274	SlogP: 0.457	Reactive groups: 0

Topological Properties
Globularity: 0.0463746	Sterimol/B1: 2.95527	Sterimol/B2: 3.45075	Sterimol/B3: 3.5477
Sterimol/B4: 4.00563	Sterimol/L: 14.5

Surface and Volume Properties
Accessible surface: 419.316	Positive charged surface: 226.204	Negative charged surface: 193.112	Volume: 194.25
Hydrophobic surface: 235.72	Hydrophilic surface: 183.596

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01242690
ENAMINE-ZINC01561883