MMsINC Database Search


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MMsINC code: MMs02650324

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NNC(=O)c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C15H16N2O4S/c1-11-7-9-12(10-8-11)22(19,20)17-16-15(18)13-5-3-4-6-14(13)21-2/h3-10,17H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.289 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -4.08219	SlogP: 1.62692	Reactive groups: 0

Topological Properties
Globularity: 0.0358484	Sterimol/B1: 2.69712	Sterimol/B2: 3.16578	Sterimol/B3: 3.93473
Sterimol/B4: 7.38879	Sterimol/L: 15.8958

Surface and Volume Properties
Accessible surface: 552.916	Positive charged surface: 317.653	Negative charged surface: 235.264	Volume: 286
Hydrophobic surface: 426.66	Hydrophilic surface: 126.256

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.