MMsINC Database Search


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MMsINC code: MMs00894386

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)C(=O)NCc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O3S/c1-4-18(19(22)20-13-16-9-5-14(2)6-10-16)21-25(23,24)17-11-7-15(3)8-12-17/h5-12,18,21H,4,13H2,1-3H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1212 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.64015	SlogP: 2.94314	Reactive groups: 0

Topological Properties
Globularity: 0.0888292	Sterimol/B1: 2.55983	Sterimol/B2: 3.82047	Sterimol/B3: 6.16429
Sterimol/B4: 6.71806	Sterimol/L: 17.742

Surface and Volume Properties
Accessible surface: 633.364	Positive charged surface: 373.758	Negative charged surface: 259.605	Volume: 349.25
Hydrophobic surface: 503.824	Hydrophilic surface: 129.54

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.