MMsINC Database Search


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MMsINC code: MMs01580910

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NC1CC1

InChI:

InChI=1/C15H16N2O4S/c18-15(17-12-5-6-12)11-3-7-14(8-4-11)22(19,20)16-10-13-2-1-9-21-13/h1-4,7-9,12,16H,5-6,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0913 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -3.44084	SlogP: 1.9167	Reactive groups: 0

Topological Properties
Globularity: 0.0665795	Sterimol/B1: 2.097	Sterimol/B2: 2.69907	Sterimol/B3: 4.98762
Sterimol/B4: 7.36079	Sterimol/L: 18.017

Surface and Volume Properties
Accessible surface: 569.584	Positive charged surface: 291.596	Negative charged surface: 277.988	Volume: 286.875
Hydrophobic surface: 383.118	Hydrophilic surface: 186.466

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.