MMsINC Database Search


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MMsINC code: MMs02704083

Type: Neutral
Formula: C₁₃H₂₁NO₃S

SMILES:

S(=O)(=O)(NCCC(C)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C13H21NO3S/c1-10(2)7-8-14-18(15,16)12-5-6-13(17-4)11(3)9-12/h5-6,9-10,14H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4167 kcal/mol

Physical Properties
Molecular Weight: 271.381 g/mol	logS: -2.99313	SlogP: 2.32802	Reactive groups: 0

Topological Properties
Globularity: 0.110488	Sterimol/B1: 2.1827	Sterimol/B2: 4.22714	Sterimol/B3: 5.77394
Sterimol/B4: 6.18306	Sterimol/L: 14.2933

Surface and Volume Properties
Accessible surface: 523.085	Positive charged surface: 353.437	Negative charged surface: 169.648	Volume: 265.125
Hydrophobic surface: 394.833	Hydrophilic surface: 128.252

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