MMsINC Database Search


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MMsINC code: MMs01690186

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4622 kcal/mol

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

Topological Properties
Globularity: 0.0485953	Sterimol/B1: 3.32016	Sterimol/B2: 3.88824	Sterimol/B3: 4.45012
Sterimol/B4: 5.10019	Sterimol/L: 19.7035

Surface and Volume Properties
Accessible surface: 637.275	Positive charged surface: 385.254	Negative charged surface: 252.021	Volume: 341.375
Hydrophobic surface: 532.578	Hydrophilic surface: 104.697

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.