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MMsINC code: MMs01228373

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CC(C)c1ccccc1

InChI:

InChI=1/C18H22N2O3S/c1-14(16-5-3-2-4-6-16)13-18(21)20-12-11-15-7-9-17(10-8-15)24(19,22)23/h2-10,14H,11-13H2,1H3,(H,20,21)(H2,19,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1784 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.0456	SlogP: 2.18647	Reactive groups: 0

Topological Properties
Globularity: 0.0399909	Sterimol/B1: 2.31003	Sterimol/B2: 2.31475	Sterimol/B3: 4.94952
Sterimol/B4: 4.98841	Sterimol/L: 21.1099

Surface and Volume Properties
Accessible surface: 630.02	Positive charged surface: 370.748	Negative charged surface: 259.272	Volume: 329.25
Hydrophobic surface: 438.595	Hydrophilic surface: 191.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01228374
ENAMINE-ZINC00318179