MMsINC Database Search


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MMsINC code: MMs00917397

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NCC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C16H18N2O3S2/c19-15(11-17-23(20,21)16-9-4-10-22-16)18-14-8-3-6-12-5-1-2-7-13(12)14/h1-2,4-5,7,9-10,14,17H,3,6,8,11H2,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5644 kcal/mol

Physical Properties
Molecular Weight: 350.463 g/mol	logS: -4.0292	SlogP: 2.31567	Reactive groups: 0

Topological Properties
Globularity: 0.0877051	Sterimol/B1: 2.534	Sterimol/B2: 3.85162	Sterimol/B3: 4.90197
Sterimol/B4: 7.6067	Sterimol/L: 15.3682

Surface and Volume Properties
Accessible surface: 575.37	Positive charged surface: 302.86	Negative charged surface: 272.51	Volume: 307.875
Hydrophobic surface: 453.297	Hydrophilic surface: 122.073

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.