MMsINC Database Search


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MMsINC code: MMs00427257

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N(C)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C18H22N2O3S2/c1-20(25(22,23)17-8-5-13-24-17)16-11-9-14(10-12-16)18(21)19-15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9763 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -4.70458	SlogP: 3.6357	Reactive groups: 0

Topological Properties
Globularity: 0.0419163	Sterimol/B1: 2.53998	Sterimol/B2: 2.64653	Sterimol/B3: 4.64882
Sterimol/B4: 7.95445	Sterimol/L: 17.796

Surface and Volume Properties
Accessible surface: 613.015	Positive charged surface: 354.321	Negative charged surface: 258.694	Volume: 343.375
Hydrophobic surface: 521.026	Hydrophilic surface: 91.989

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.