MMsINC Database Search


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MMsINC code: MMs03665004

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(CC(NC(=O)C)C(=O)N(Cc1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O2S/c1-15-9-11-18(12-10-15)25-14-19(21-16(2)23)20(24)22(3)13-17-7-5-4-6-8-17/h4-12,19H,13-14H2,1-3H3,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7085 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -4.89461	SlogP: 3.51682	Reactive groups: 0

Topological Properties
Globularity: 0.0597736	Sterimol/B1: 2.81156	Sterimol/B2: 2.91946	Sterimol/B3: 4.62008
Sterimol/B4: 7.94859	Sterimol/L: 18.8077

Surface and Volume Properties
Accessible surface: 649.704	Positive charged surface: 395.373	Negative charged surface: 254.331	Volume: 357.5
Hydrophobic surface: 562.143	Hydrophilic surface: 87.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.