MMsINC Database Search


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MMsINC code: MMs00621186

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S=C(Nc1cc(ccc1O)C(CC)C)NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2O2S/c1-4-13(3)14-8-9-17(22)16(11-14)20-19(24)21-18(23)15-7-5-6-12(2)10-15/h5-11,13,22H,4H2,1-3H3,(H2,20,21,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.566 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -6.94991	SlogP: 4.34092	Reactive groups: 0

Topological Properties
Globularity: 0.0336168	Sterimol/B1: 2.15998	Sterimol/B2: 2.76662	Sterimol/B3: 4.23678
Sterimol/B4: 8.3892	Sterimol/L: 17.6581

Surface and Volume Properties
Accessible surface: 615.269	Positive charged surface: 372.918	Negative charged surface: 242.351	Volume: 337.125
Hydrophobic surface: 428.036	Hydrophilic surface: 187.233

Pharmacophoric Properties
Hydrogen bond donors: 3	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.