MMsINC Database Search


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MMsINC code: MMs00136301

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NCC(=O)NCc1occc1)c1ccc(cc1)C

InChI:

InChI=1/C14H16N2O4S/c1-11-4-6-13(7-5-11)21(18,19)16-10-14(17)15-9-12-3-2-8-20-12/h2-8,16H,9-10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4819 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -3.38882	SlogP: 1.44912	Reactive groups: 0

Topological Properties
Globularity: 0.0588609	Sterimol/B1: 2.37683	Sterimol/B2: 3.02142	Sterimol/B3: 4.28668
Sterimol/B4: 7.78701	Sterimol/L: 16.4952

Surface and Volume Properties
Accessible surface: 559.506	Positive charged surface: 294.978	Negative charged surface: 264.528	Volume: 275.25
Hydrophobic surface: 404.731	Hydrophilic surface: 154.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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.