MMsINC Database Search


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MMsINC code: MMs00139923

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N2O4S/c1-11-6-5-8-14(12(11)2)18-16(20)10-19-17(21)13-7-3-4-9-15(13)24(19,22)23/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8944 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -4.45729	SlogP: 2.08664	Reactive groups: 0

Topological Properties
Globularity: 0.0677557	Sterimol/B1: 3.54253	Sterimol/B2: 4.21643	Sterimol/B3: 4.66525
Sterimol/B4: 5.01569	Sterimol/L: 17.2832

Surface and Volume Properties
Accessible surface: 559.194	Positive charged surface: 293.175	Negative charged surface: 266.019	Volume: 301.875
Hydrophobic surface: 429.203	Hydrophilic surface: 129.991

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.