MMsINC Database Search


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MMsINC code: MMs02879829

Type: Neutral
Formula: C₁₀H₁₅NO₃S

SMILES:

S(O)(=O)(=O)CCCN(C)c1ccccc1

InChI:

InChI=1/C10H15NO3S/c1-11(8-5-9-15(12,13)14)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.023 kcal/mol

Physical Properties
Molecular Weight: 229.3 g/mol	logS: -1.53461	SlogP: 0.835	Reactive groups: 0

Topological Properties
Globularity: 0.0813617	Sterimol/B1: 2.03865	Sterimol/B2: 3.19123	Sterimol/B3: 3.32393
Sterimol/B4: 7.11465	Sterimol/L: 13.663

Surface and Volume Properties
Accessible surface: 440.413	Positive charged surface: 258.49	Negative charged surface: 181.923	Volume: 211.75
Hydrophobic surface: 309.845	Hydrophilic surface: 130.568

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02879830
PUBCHEM-ZINC02170376