MMsINC Database Search


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MMsINC code: MMs01237433

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C18H22N2O3S2/c1-13-5-6-14(2)16(12-13)19-18(21)15-7-9-20(10-8-15)25(22,23)17-4-3-11-24-17/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7081 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -4.20313	SlogP: 3.40434	Reactive groups: 0

Topological Properties
Globularity: 0.170305	Sterimol/B1: 2.11254	Sterimol/B2: 4.63904	Sterimol/B3: 5.55383
Sterimol/B4: 7.4615	Sterimol/L: 15.3286

Surface and Volume Properties
Accessible surface: 606.056	Positive charged surface: 343.518	Negative charged surface: 262.537	Volume: 344.75
Hydrophobic surface: 521.746	Hydrophilic surface: 84.31

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.