MMsINC Database Search


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MMsINC code: MMs00550774

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

S(O)(=O)c1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C15H15NO3S/c17-15(13-8-4-5-9-14(13)20(18)19)16-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.571 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -3.55993	SlogP: 1.67397	Reactive groups: 0

Topological Properties
Globularity: 0.0518109	Sterimol/B1: 3.61417	Sterimol/B2: 3.64179	Sterimol/B3: 4.50416
Sterimol/B4: 5.34023	Sterimol/L: 16.2605

Surface and Volume Properties
Accessible surface: 527.352	Positive charged surface: 300.642	Negative charged surface: 226.71	Volume: 267.125
Hydrophobic surface: 397.37	Hydrophilic surface: 129.982

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

MMs00550775
CHEMBLOCK-ZINC04412509