MMsINC Database Search


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MMsINC code: MMs03194046

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)NCCc1ccccc1)C)c1ccc(cc1)C)C

InChI:

InChI=1/C19H24N2O3S/c1-15-9-11-18(12-10-15)21(25(3,23)24)16(2)19(22)20-14-13-17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.67 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.10151	SlogP: 2.50839	Reactive groups: 0

Topological Properties
Globularity: 0.0993097	Sterimol/B1: 2.16173	Sterimol/B2: 4.06001	Sterimol/B3: 4.28603
Sterimol/B4: 9.36093	Sterimol/L: 16.3802

Surface and Volume Properties
Accessible surface: 638.339	Positive charged surface: 375.317	Negative charged surface: 263.023	Volume: 348.375
Hydrophobic surface: 539.315	Hydrophilic surface: 99.024

Pharmacophoric Properties
Hydrogen bond donors: 1	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.