MMsINC Database Search


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MMsINC code: MMs01988431

Type: Neutral
Formula: C₁₅H₁₉NO₄S

SMILES:

S(=O)(=O)(NCCOC)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C15H19NO4S/c1-3-20-14-8-9-15(13-7-5-4-6-12(13)14)21(17,18)16-10-11-19-2/h4-9,16H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4158 kcal/mol

Physical Properties
Molecular Weight: 309.386 g/mol	logS: -3.62097	SlogP: 2.1632	Reactive groups: 0

Topological Properties
Globularity: 0.135656	Sterimol/B1: 2.85853	Sterimol/B2: 3.5839	Sterimol/B3: 6.32187
Sterimol/B4: 6.34633	Sterimol/L: 15.8326

Surface and Volume Properties
Accessible surface: 549.329	Positive charged surface: 370.133	Negative charged surface: 170.885	Volume: 285.5
Hydrophobic surface: 446.849	Hydrophilic surface: 102.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.