MMsINC Database Search


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MMsINC code: MMs00170098

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S₂

SMILES:

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

InChI:

InChI=1/C18H20N2O4S2/c1-13(21)19-15-5-9-17(10-6-15)26(22,23)20-11-12-25-18(20)14-3-7-16(24-2)8-4-14/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)=80.9064 kcal/mol

Physical Properties
Molecular Weight: 392.5 g/mol	logS: -4.34762	SlogP: 3.1854	Reactive groups: 0

Topological Properties
Globularity: 0.111605	Sterimol/B1: 3.58121	Sterimol/B2: 3.60297	Sterimol/B3: 4.81785
Sterimol/B4: 7.19259	Sterimol/L: 14.9876

Surface and Volume Properties
Accessible surface: 572.747	Positive charged surface: 343.266	Negative charged surface: 229.481	Volume: 343.5
Hydrophobic surface: 420.022	Hydrophilic surface: 152.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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.