MMsINC Database Search


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MMsINC code: MMs00170320

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NC1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H26N2O3S/c1-14-9-11-16(12-10-14)24(22,23)20-13-5-8-17(20)18(21)19-15-6-3-2-4-7-15/h9-12,15,17H,2-8,13H2,1H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9809 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.96845	SlogP: 2.59702	Reactive groups: 0

Topological Properties
Globularity: 0.0714528	Sterimol/B1: 2.52745	Sterimol/B2: 3.35581	Sterimol/B3: 5.11531
Sterimol/B4: 7.48903	Sterimol/L: 17.6917

Surface and Volume Properties
Accessible surface: 608.612	Positive charged surface: 411.15	Negative charged surface: 197.461	Volume: 335.375
Hydrophobic surface: 536.782	Hydrophilic surface: 71.83

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.