MMsINC Database Search


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MMsINC code: MMs00582043

Type: Neutral
Formula: C₁₅H₂₅NO₄S

SMILES:

S(=O)(=O)(NCCCOC)c1cc(C(C)C)c(cc1OC)C

InChI:

InChI=1/C15H25NO4S/c1-11(2)13-10-15(14(20-5)9-12(13)3)21(17,18)16-7-6-8-19-4/h9-11,16H,6-8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6034 kcal/mol

Physical Properties
Molecular Weight: 315.434 g/mol	logS: -3.59593	SlogP: 2.44182	Reactive groups: 0

Topological Properties
Globularity: 0.0885214	Sterimol/B1: 2.4513	Sterimol/B2: 3.2348	Sterimol/B3: 5.3386
Sterimol/B4: 7.34832	Sterimol/L: 16.9234

Surface and Volume Properties
Accessible surface: 573.508	Positive charged surface: 414.387	Negative charged surface: 159.121	Volume: 306.5
Hydrophobic surface: 439.216	Hydrophilic surface: 134.292

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.