MMsINC Database Search


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MMsINC code: MMs02772214

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)NC(CC)C)cc1)c1ccccc1

InChI:

InChI=1/C18H22N2O3S2/c1-3-14(2)20-25(22,23)17-11-9-15(10-12-17)19-18(21)13-24-16-7-5-4-6-8-16/h4-12,14,20H,3,13H2,1-2H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8076 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -5.09688	SlogP: 3.4942	Reactive groups: 0

Topological Properties
Globularity: 0.0274988	Sterimol/B1: 3.55841	Sterimol/B2: 3.66852	Sterimol/B3: 3.80829
Sterimol/B4: 5.14133	Sterimol/L: 21.5812

Surface and Volume Properties
Accessible surface: 642.396	Positive charged surface: 358.487	Negative charged surface: 283.908	Volume: 351
Hydrophobic surface: 454.456	Hydrophilic surface: 187.94

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.