MMsINC Database Search


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MMsINC code: MMs02983846

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)NC(C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O3S/c1-14-8-10-17(11-9-14)24(22,23)19-13-12-18(21)20-15(2)16-6-4-3-5-7-16/h3-11,15,19H,12-13H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1883 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.84638	SlogP: 2.63632	Reactive groups: 0

Topological Properties
Globularity: 0.049863	Sterimol/B1: 2.40192	Sterimol/B2: 2.91278	Sterimol/B3: 4.50118
Sterimol/B4: 7.67317	Sterimol/L: 19.2916

Surface and Volume Properties
Accessible surface: 630.452	Positive charged surface: 358.244	Negative charged surface: 272.208	Volume: 332.25
Hydrophobic surface: 495.281	Hydrophilic surface: 135.171

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.