MMsINC Database Search


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MMsINC code: MMs00170106

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(NC(=O)C)cc2)C1c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O3S2/c1-13-3-5-15(6-4-13)18-20(11-12-24-18)25(22,23)17-9-7-16(8-10-17)19-14(2)21/h3-10,18H,11-12H2,1-2H3,(H,19,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5695 kcal/mol

Physical Properties
Molecular Weight: 376.501 g/mol	logS: -4.77116	SlogP: 3.48522	Reactive groups: 0

Topological Properties
Globularity: 0.0693303	Sterimol/B1: 2.30918	Sterimol/B2: 3.5285	Sterimol/B3: 5.02137
Sterimol/B4: 7.62982	Sterimol/L: 18.3605

Surface and Volume Properties
Accessible surface: 606.559	Positive charged surface: 351.482	Negative charged surface: 255.077	Volume: 339
Hydrophobic surface: 470.273	Hydrophilic surface: 136.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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.