MMsINC Database Search


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MMsINC code: MMs02067939

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S1(=O)(=O)N(CCC(=O)Nc2ccccc2C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N2O4S/c1-12-6-2-4-8-14(12)18-16(20)10-11-19-17(21)13-7-3-5-9-15(13)24(19,22)23/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5141 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.86529	SlogP: 2.16832	Reactive groups: 0

Topological Properties
Globularity: 0.0497166	Sterimol/B1: 2.09188	Sterimol/B2: 3.32717	Sterimol/B3: 5.04392
Sterimol/B4: 6.67268	Sterimol/L: 18.366

Surface and Volume Properties
Accessible surface: 573.135	Positive charged surface: 301.48	Negative charged surface: 271.655	Volume: 302.25
Hydrophobic surface: 441.627	Hydrophilic surface: 131.508

Pharmacophoric Properties
Hydrogen bond donors: 1	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.