MMsINC Database Search


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MMsINC code: MMs01636307

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S₂

SMILES:

S(Cc1cc(ccc1OC)C(=O)C)c1ncc(S(=O)(=O)N2CCCC2)cc1

InChI:

InChI=1/C19H22N2O4S2/c1-14(22)15-5-7-18(25-2)16(11-15)13-26-19-8-6-17(12-20-19)27(23,24)21-9-3-4-10-21/h5-8,11-12H,3-4,9-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2779 kcal/mol

Physical Properties
Molecular Weight: 406.527 g/mol	logS: -4.05589	SlogP: 3.636	Reactive groups: 0

Topological Properties
Globularity: 0.0454419	Sterimol/B1: 2.55701	Sterimol/B2: 3.95421	Sterimol/B3: 4.12175
Sterimol/B4: 8.99948	Sterimol/L: 18.1921

Surface and Volume Properties
Accessible surface: 675.879	Positive charged surface: 442.953	Negative charged surface: 232.926	Volume: 367.25
Hydrophobic surface: 528.992	Hydrophilic surface: 146.887

Pharmacophoric Properties
Hydrogen bond donors: 0	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.