MMsINC Database Search


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MMsINC code: MMs02149944

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S₃

SMILES:

s1cccc1-c1nc(SCCS(=O)(=O)c2ccc(cc2)C)ncc1

InChI:

InChI=1/C17H16N2O2S3/c1-13-4-6-14(7-5-13)24(20,21)12-11-23-17-18-9-8-15(19-17)16-3-2-10-22-16/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9663 kcal/mol

Physical Properties
Molecular Weight: 376.525 g/mol	logS: -6.33756	SlogP: 4.07952	Reactive groups: 0

Topological Properties
Globularity: 0.0261719	Sterimol/B1: 3.31729	Sterimol/B2: 3.61774	Sterimol/B3: 3.61815
Sterimol/B4: 6.27452	Sterimol/L: 21.4976

Surface and Volume Properties
Accessible surface: 632.338	Positive charged surface: 316.11	Negative charged surface: 316.227	Volume: 333.5
Hydrophobic surface: 510.453	Hydrophilic surface: 121.885

Pharmacophoric Properties
Hydrogen bond donors: 0	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.