MMsINC Database Search


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MMsINC code: MMs02955128

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6431 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.8811	SlogP: 3.7583	Reactive groups: 0

Topological Properties
Globularity: 0.0473901	Sterimol/B1: 3.30062	Sterimol/B2: 3.61066	Sterimol/B3: 4.3592
Sterimol/B4: 4.52789	Sterimol/L: 19.5844

Surface and Volume Properties
Accessible surface: 625.163	Positive charged surface: 377.092	Negative charged surface: 248.07	Volume: 348.875
Hydrophobic surface: 494.571	Hydrophilic surface: 130.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.