MMsINC Database Search


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MMsINC code: MMs00894328

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NC(C(CC)C)C(=O)NC1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H28N2O3S/c1-4-14(3)17(18(21)19-15-7-5-6-8-15)20-24(22,23)16-11-9-13(2)10-12-16/h9-12,14-15,17,20H,4-8H2,1-3H3,(H,19,21)/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4019 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -4.07124	SlogP: 2.74682	Reactive groups: 0

Topological Properties
Globularity: 0.140666	Sterimol/B1: 3.00178	Sterimol/B2: 4.28567	Sterimol/B3: 5.08964
Sterimol/B4: 8.07836	Sterimol/L: 14.8179

Surface and Volume Properties
Accessible surface: 602.267	Positive charged surface: 389.026	Negative charged surface: 213.241	Volume: 346.875
Hydrophobic surface: 480.055	Hydrophilic surface: 122.212

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

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.