MMsINC Database Search


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MMsINC code: MMs02059643

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O3S/c21-18(15-8-3-1-4-9-15)19-14-16-10-7-13-20(16)24(22,23)17-11-5-2-6-12-17/h1-6,8-9,11-12,16H,7,10,13-14H2,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.918 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.79129	SlogP: 2.2697	Reactive groups: 0

Topological Properties
Globularity: 0.095734	Sterimol/B1: 3.32249	Sterimol/B2: 4.1043	Sterimol/B3: 4.91577
Sterimol/B4: 6.2202	Sterimol/L: 17.4554

Surface and Volume Properties
Accessible surface: 592.654	Positive charged surface: 331.857	Negative charged surface: 260.797	Volume: 321.5
Hydrophobic surface: 502.96	Hydrophilic surface: 89.694

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.