MMsINC Database Search


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MMsINC code: MMs02978364

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCC=1CCCCC=1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H26N2O3S/c1-15-8-10-17(11-9-15)24(22,23)20(2)14-18(21)19-13-12-16-6-4-3-5-7-16/h6,8-11H,3-5,7,12-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7087 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.91228	SlogP: 2.62222	Reactive groups: 0

Topological Properties
Globularity: 0.0861152	Sterimol/B1: 2.15117	Sterimol/B2: 3.38971	Sterimol/B3: 4.34965
Sterimol/B4: 9.62548	Sterimol/L: 15.6894

Surface and Volume Properties
Accessible surface: 625.626	Positive charged surface: 436.781	Negative charged surface: 188.845	Volume: 341
Hydrophobic surface: 520.764	Hydrophilic surface: 104.862

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.