MMsINC Database Search


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MMsINC code: MMs01621540

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3964 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.82632	SlogP: 2.44357	Reactive groups: 0

Topological Properties
Globularity: 0.0504482	Sterimol/B1: 3.49646	Sterimol/B2: 3.71772	Sterimol/B3: 4.30428
Sterimol/B4: 6.28046	Sterimol/L: 18.9065

Surface and Volume Properties
Accessible surface: 637.536	Positive charged surface: 385.645	Negative charged surface: 251.89	Volume: 338.75
Hydrophobic surface: 535.31	Hydrophilic surface: 102.226

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.