MMsINC Database Search


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MMsINC code: MMs01271875

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C19H22N2O3S/c1-15-7-9-16(10-8-15)14-20-19(22)17-5-4-6-18(13-17)25(23,24)21-11-2-3-12-21/h4-10,13H,2-3,11-12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5704 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.23877	SlogP: 2.97592	Reactive groups: 0

Topological Properties
Globularity: 0.0697753	Sterimol/B1: 2.58384	Sterimol/B2: 4.42696	Sterimol/B3: 4.50337
Sterimol/B4: 5.58974	Sterimol/L: 18.7888

Surface and Volume Properties
Accessible surface: 637.544	Positive charged surface: 386.853	Negative charged surface: 250.691	Volume: 339.25
Hydrophobic surface: 531.206	Hydrophilic surface: 106.338

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.