MMsINC Database Search


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MMsINC code: MMs03688191

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C18H28N2O4S/c1-18(2,3)13-8-10-15(11-9-13)25(23,24)20-16(12-21)17(22)19-14-6-4-5-7-14/h8-11,14,16,20-21H,4-7,12H2,1-3H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.254 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -4.16839	SlogP: 1.6821	Reactive groups: 0

Topological Properties
Globularity: 0.073999	Sterimol/B1: 3.66023	Sterimol/B2: 3.71572	Sterimol/B3: 3.90151
Sterimol/B4: 6.22086	Sterimol/L: 17.8171

Surface and Volume Properties
Accessible surface: 627.173	Positive charged surface: 408.173	Negative charged surface: 219	Volume: 352.75
Hydrophobic surface: 420.73	Hydrophilic surface: 206.443

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.