MMsINC Database Search


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MMsINC code: MMs03179802

Type: Neutral
Formula: C₁₃H₂₁NO₃S

SMILES:

S(=O)(=O)(NCC)c1cc(ccc1OC)C(C)(C)C

InChI:

InChI=1/C13H21NO3S/c1-6-14-18(15,16)12-9-10(13(2,3)4)7-8-11(12)17-5/h7-9,14H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9148 kcal/mol

Physical Properties
Molecular Weight: 271.381 g/mol	logS: -3.62003	SlogP: 2.2909	Reactive groups: 0

Topological Properties
Globularity: 0.109876	Sterimol/B1: 2.54804	Sterimol/B2: 3.39935	Sterimol/B3: 5.30629
Sterimol/B4: 6.00754	Sterimol/L: 13.4629

Surface and Volume Properties
Accessible surface: 493.6	Positive charged surface: 323.196	Negative charged surface: 170.404	Volume: 260.5
Hydrophobic surface: 334.678	Hydrophilic surface: 158.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.