MMsINC Database Search


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MMsINC code: MMs00753964

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C15H18N2O4S/c1-12(18)16-9-8-13-4-6-15(7-5-13)22(19,20)17-11-14-3-2-10-21-14/h2-7,10,17H,8-9,11H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7379 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -2.95729	SlogP: 1.70307	Reactive groups: 0

Topological Properties
Globularity: 0.0445713	Sterimol/B1: 3.28998	Sterimol/B2: 3.34745	Sterimol/B3: 3.88695
Sterimol/B4: 5.68524	Sterimol/L: 19.8919

Surface and Volume Properties
Accessible surface: 581.153	Positive charged surface: 314.987	Negative charged surface: 266.166	Volume: 295.5
Hydrophobic surface: 423.557	Hydrophilic surface: 157.596

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.