MMsINC Database Search


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MMsINC code: MMs02612124

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CCC(=O)NCC1OCCC1

InChI:

InChI=1/C15H21NO4S/c1-21(18,19)14-7-4-12(5-8-14)6-9-15(17)16-11-13-3-2-10-20-13/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8926 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.31011	SlogP: 1.31787	Reactive groups: 0

Topological Properties
Globularity: 0.0361058	Sterimol/B1: 3.35001	Sterimol/B2: 3.71634	Sterimol/B3: 4.07777
Sterimol/B4: 4.18427	Sterimol/L: 19.6428

Surface and Volume Properties
Accessible surface: 574.943	Positive charged surface: 377.867	Negative charged surface: 197.076	Volume: 292.375
Hydrophobic surface: 450.345	Hydrophilic surface: 124.598

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.