MMsINC Database Search


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MMsINC code: MMs00186503

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1)c1ccc(OCC)cc1)C

InChI:

InChI=1/C18H22N2O4S/c1-3-24-17-11-9-16(10-12-17)20(25(2,22)23)14-18(21)19-13-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0217 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.6165	SlogP: 2.4341	Reactive groups: 0

Topological Properties
Globularity: 0.0369787	Sterimol/B1: 2.55734	Sterimol/B2: 2.95104	Sterimol/B3: 3.43447
Sterimol/B4: 10.583	Sterimol/L: 17.6566

Surface and Volume Properties
Accessible surface: 634.801	Positive charged surface: 378.057	Negative charged surface: 256.744	Volume: 340.375
Hydrophobic surface: 506.653	Hydrophilic surface: 128.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.