MMsINC Database Search


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MMsINC code: MMs01524529

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCC1CCCCC1

InChI:

InChI=1/C18H26N2O3S/c21-18(19-14-15-6-2-1-3-7-15)16-8-10-17(11-9-16)24(22,23)20-12-4-5-13-20/h8-11,15H,1-7,12-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1354 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -4.17132	SlogP: 2.7812	Reactive groups: 0

Topological Properties
Globularity: 0.0626463	Sterimol/B1: 2.49451	Sterimol/B2: 4.11698	Sterimol/B3: 4.15787
Sterimol/B4: 6.2723	Sterimol/L: 17.7571

Surface and Volume Properties
Accessible surface: 615.337	Positive charged surface: 427.262	Negative charged surface: 188.075	Volume: 336.125
Hydrophobic surface: 519.38	Hydrophilic surface: 95.957

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.