MMsINC Database Search


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MMsINC code: MMs02998494

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S₃

SMILES:

S(=O)(=O)(Nc1ccc(S(SCC)(=O)=O)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H18N2O5S3/c1-3-24-26(22,23)16-10-6-14(7-11-16)18-25(20,21)15-8-4-13(5-9-15)17-12(2)19/h4-11,18H,3H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8345 kcal/mol

Physical Properties
Molecular Weight: 414.527 g/mol	logS: -4.82787	SlogP: 2.8876	Reactive groups: 0

Topological Properties
Globularity: 0.0923703	Sterimol/B1: 3.17716	Sterimol/B2: 3.31509	Sterimol/B3: 5.38991
Sterimol/B4: 8.12804	Sterimol/L: 16.9964

Surface and Volume Properties
Accessible surface: 631.457	Positive charged surface: 323.437	Negative charged surface: 308.02	Volume: 343.375
Hydrophobic surface: 381.228	Hydrophilic surface: 250.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.