MMsINC Database Search


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MMsINC code: MMs02627295

Type: Neutral
Formula: C₁₂H₁₇NO₄S

SMILES:

S(=O)(=O)(NCC1OCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C12H17NO4S/c1-16-10-4-6-12(7-5-10)18(14,15)13-9-11-3-2-8-17-11/h4-7,11,13H,2-3,8-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5298 kcal/mol

Physical Properties
Molecular Weight: 271.337 g/mol	logS: -1.96826	SlogP: 1.1525	Reactive groups: 0

Topological Properties
Globularity: 0.0662686	Sterimol/B1: 2.19491	Sterimol/B2: 3.05847	Sterimol/B3: 4.2215
Sterimol/B4: 7.16036	Sterimol/L: 15.0403

Surface and Volume Properties
Accessible surface: 495.691	Positive charged surface: 338.103	Negative charged surface: 157.589	Volume: 245.5
Hydrophobic surface: 394.457	Hydrophilic surface: 101.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.