MMsINC Database Search


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MMsINC code: MMs02912665

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)C(CCC)C)c1ccc(NC(=O)C(CCC)C)cc1

InChI:

InChI=1/C18H28N2O4S/c1-5-7-13(3)17(21)19-15-9-11-16(12-10-15)25(23,24)20-18(22)14(4)8-6-2/h9-14H,5-8H2,1-4H3,(H,19,21)(H,20,22)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7308 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -4.89483	SlogP: 3.3024	Reactive groups: 0

Topological Properties
Globularity: 0.0551772	Sterimol/B1: 2.7863	Sterimol/B2: 4.8266	Sterimol/B3: 5.29245
Sterimol/B4: 6.15071	Sterimol/L: 20.2538

Surface and Volume Properties
Accessible surface: 661.803	Positive charged surface: 425.933	Negative charged surface: 235.87	Volume: 357.875
Hydrophobic surface: 452.104	Hydrophilic surface: 209.699

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.