MMsINC Database Search


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MMsINC code: MMs01648399

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C18H26N2O3S/c21-18(19-16-9-3-1-2-4-10-16)15-8-7-11-17(14-15)24(22,23)20-12-5-6-13-20/h7-8,11,14,16H,1-6,9-10,12-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7654 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.98331	SlogP: 2.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0785008	Sterimol/B1: 2.40994	Sterimol/B2: 3.57118	Sterimol/B3: 5.00867
Sterimol/B4: 7.58684	Sterimol/L: 17.3294

Surface and Volume Properties
Accessible surface: 602.107	Positive charged surface: 405.878	Negative charged surface: 196.229	Volume: 334.25
Hydrophobic surface: 511.275	Hydrophilic surface: 90.832

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.