MMsINC Database Search


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MMsINC code: MMs02714082

Type: Neutral
Formula: C₁₂H₁₇NO₅S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(OCC(O)=O)cc1

InChI:

InChI=1/C12H17NO5S/c1-3-9(2)13-19(16,17)11-6-4-10(5-7-11)18-8-12(14)15/h4-7,9,13H,3,8H2,1-2H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2707 kcal/mol

Physical Properties
Molecular Weight: 287.336 g/mol	logS: -2.12527	SlogP: 1.2268	Reactive groups: 0

Topological Properties
Globularity: 0.0726115	Sterimol/B1: 2.9976	Sterimol/B2: 3.37599	Sterimol/B3: 4.24906
Sterimol/B4: 5.61753	Sterimol/L: 16.4214

Surface and Volume Properties
Accessible surface: 502.079	Positive charged surface: 294.448	Negative charged surface: 207.631	Volume: 254.5
Hydrophobic surface: 280.843	Hydrophilic surface: 221.236

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02714083
PUBCHEM-ZINC00619157