MMsINC Database Search


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MMsINC code: MMs00444474

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1

InChI:

InChI=1/C18H22N2O3S2/c21-18(19-13-15-8-4-3-5-9-15)17-12-16(14-24-17)25(22,23)20-10-6-1-2-7-11-20/h3-5,8-9,12,14H,1-2,6-7,10-11,13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0826 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -3.97506	SlogP: 3.5092	Reactive groups: 0

Topological Properties
Globularity: 0.0526228	Sterimol/B1: 3.15223	Sterimol/B2: 3.55036	Sterimol/B3: 4.69671
Sterimol/B4: 4.93895	Sterimol/L: 19.1478

Surface and Volume Properties
Accessible surface: 624.713	Positive charged surface: 352.605	Negative charged surface: 272.108	Volume: 345.75
Hydrophobic surface: 526.217	Hydrophilic surface: 98.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.