MMsINC Database Search


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MMsINC code: MMs01683186

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCCC)c1cc(ccc1)C(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C19H24N2O4S/c1-4-12-20-26(23,24)16-9-7-8-15(13-16)19(22)21-14(2)17-10-5-6-11-18(17)25-3/h5-11,13-14,20H,4,12H2,1-3H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7908 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.04346	SlogP: 2.97	Reactive groups: 0

Topological Properties
Globularity: 0.0604034	Sterimol/B1: 2.11866	Sterimol/B2: 2.65348	Sterimol/B3: 5.66381
Sterimol/B4: 8.31562	Sterimol/L: 17.433

Surface and Volume Properties
Accessible surface: 662.017	Positive charged surface: 407.517	Negative charged surface: 254.5	Volume: 356.125
Hydrophobic surface: 501.534	Hydrophilic surface: 160.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.