MMsINC Database Search


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MMsINC code: MMs00905792

Type: Neutral
Formula: C₁₇H₂₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C17H28N2O4S/c1-4-6-7-8-13-18-17(20)16(5-2)19-24(21,22)15-11-9-14(23-3)10-12-15/h9-12,16,19H,4-8,13H2,1-3H3,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.816 kcal/mol

Physical Properties
Molecular Weight: 356.487 g/mol	logS: -4.04943	SlogP: 2.4486	Reactive groups: 0

Topological Properties
Globularity: 0.0599353	Sterimol/B1: 4.12997	Sterimol/B2: 4.61557	Sterimol/B3: 4.68338
Sterimol/B4: 6.46369	Sterimol/L: 19.5042

Surface and Volume Properties
Accessible surface: 655.658	Positive charged surface: 458.773	Negative charged surface: 196.885	Volume: 347.5
Hydrophobic surface: 494.294	Hydrophilic surface: 161.364

Pharmacophoric Properties
Hydrogen bond donors: 2	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.