MMsINC Database Search


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MMsINC code: MMs02771780

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)Nc1ccccc1OCC)C)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O4S/c1-4-24-17-8-6-5-7-16(17)19-18(21)14(3)20-25(22,23)15-11-9-13(2)10-12-15/h5-12,14,20H,4H2,1-3H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.677 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.39801	SlogP: 2.69922	Reactive groups: 0

Topological Properties
Globularity: 0.0550442	Sterimol/B1: 2.12239	Sterimol/B2: 4.10922	Sterimol/B3: 4.22889
Sterimol/B4: 8.77403	Sterimol/L: 17.1696

Surface and Volume Properties
Accessible surface: 639.882	Positive charged surface: 376.653	Negative charged surface: 263.229	Volume: 338
Hydrophobic surface: 484.263	Hydrophilic surface: 155.619

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.