MMsINC Database Search


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MMsINC code: MMs02948400

Type: Neutral
Formula: C₁₅H₁₉NO₃S

SMILES:

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

InChI:

InChI=1/C15H19NO3S/c1-3-11-16-20(17,18)15-10-9-14(19-4-2)12-7-5-6-8-13(12)15/h5-10,16H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1228 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -4.00731	SlogP: 2.9268	Reactive groups: 0

Topological Properties
Globularity: 0.144008	Sterimol/B1: 2.18841	Sterimol/B2: 2.40592	Sterimol/B3: 6.31434
Sterimol/B4: 7.5664	Sterimol/L: 14.6925

Surface and Volume Properties
Accessible surface: 532.761	Positive charged surface: 329.347	Negative charged surface: 195.304	Volume: 278.75
Hydrophobic surface: 412.525	Hydrophilic surface: 120.236

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.