MMsINC Database Search


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MMsINC code: MMs03024343

Type: Neutral
Formula: C₁₂H₁₇NO₄S

SMILES:

S(=O)(=O)(C(C)C)c1ccc(cc1)C(=O)NCCO

InChI:

InChI=1/C12H17NO4S/c1-9(2)18(16,17)11-5-3-10(4-6-11)12(15)13-7-8-14/h3-6,9,14H,7-8H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9996 kcal/mol

Physical Properties
Molecular Weight: 271.337 g/mol	logS: -2.12358	SlogP: 0.5908	Reactive groups: 0

Topological Properties
Globularity: 0.0465199	Sterimol/B1: 2.3789	Sterimol/B2: 2.54413	Sterimol/B3: 4.64188
Sterimol/B4: 6.02596	Sterimol/L: 15.6245

Surface and Volume Properties
Accessible surface: 494.882	Positive charged surface: 302.886	Negative charged surface: 191.996	Volume: 247.625
Hydrophobic surface: 307.08	Hydrophilic surface: 187.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.