MMsINC Database Search


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MMsINC code: MMs00945186

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NC(CC)C(=O)NC1CCCCC1C)c1ccc(OC)cc1

InChI:

InChI=1/C18H28N2O4S/c1-4-16(18(21)19-17-8-6-5-7-13(17)2)20-25(22,23)15-11-9-14(24-3)10-12-15/h9-13,16-17,20H,4-8H2,1-3H3,(H,19,21)/t13-,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3891 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -3.6477	SlogP: 2.447	Reactive groups: 0

Topological Properties
Globularity: 0.0854412	Sterimol/B1: 2.53809	Sterimol/B2: 2.80087	Sterimol/B3: 6.59044
Sterimol/B4: 6.73556	Sterimol/L: 17.3559

Surface and Volume Properties
Accessible surface: 617.73	Positive charged surface: 420.715	Negative charged surface: 197.015	Volume: 351.625
Hydrophobic surface: 475.292	Hydrophilic surface: 142.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.