MMsINC Database Search


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MMsINC code: MMs00164557

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C19H22N2O3S/c22-19(13-8-16-6-2-1-3-7-16)20-17-9-11-18(12-10-17)25(23,24)21-14-4-5-15-21/h1-3,6-7,9-12H,4-5,8,13-15H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9246 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.7642	SlogP: 3.04237	Reactive groups: 0

Topological Properties
Globularity: 0.0418251	Sterimol/B1: 3.26167	Sterimol/B2: 3.80984	Sterimol/B3: 4.81062
Sterimol/B4: 4.96922	Sterimol/L: 20.3519

Surface and Volume Properties
Accessible surface: 633.99	Positive charged surface: 395.073	Negative charged surface: 238.916	Volume: 337.25
Hydrophobic surface: 532.353	Hydrophilic surface: 101.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.