MMsINC Database Search


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MMsINC code: MMs00168971

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2c(cccc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N2O4S/c1-11-6-5-7-12(2)16(11)18-15(20)10-19-17(21)13-8-3-4-9-14(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)=76.648 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -4.14384	SlogP: 2.08664	Reactive groups: 0

Topological Properties
Globularity: 0.105414	Sterimol/B1: 2.45547	Sterimol/B2: 4.16025	Sterimol/B3: 4.22861
Sterimol/B4: 6.71061	Sterimol/L: 15.7844

Surface and Volume Properties
Accessible surface: 551.49	Positive charged surface: 291.48	Negative charged surface: 260.01	Volume: 303
Hydrophobic surface: 428.394	Hydrophilic surface: 123.096

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.