MMsINC Database Search


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MMsINC code: MMs02949716

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(NC(=O)CC(C)c2ccccc2)cc1

InChI:

InChI=1/C18H22N2O3S/c1-3-19-24(22,23)17-11-9-16(10-12-17)20-18(21)13-14(2)15-7-5-4-6-8-15/h4-12,14,19H,3,13H2,1-2H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7351 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.97867	SlogP: 3.1171	Reactive groups: 0

Topological Properties
Globularity: 0.0565188	Sterimol/B1: 2.44321	Sterimol/B2: 3.2307	Sterimol/B3: 4.73793
Sterimol/B4: 6.12104	Sterimol/L: 19.9131

Surface and Volume Properties
Accessible surface: 621.33	Positive charged surface: 368.864	Negative charged surface: 252.465	Volume: 329.5
Hydrophobic surface: 462.281	Hydrophilic surface: 159.049

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: no related molecules available.