MMsINC Database Search


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MMsINC code: MMs01211836

Type: Neutral
Formula: C₁₈H₂₆N₂O₄S

SMILES:

S1C(C)C(=O)N(CCC(=O)NC(C)C)C1c1cc(OC)ccc1OC

InChI:

InChI=1/C18H26N2O4S/c1-11(2)19-16(21)8-9-20-17(22)12(3)25-18(20)14-10-13(23-4)6-7-15(14)24-5/h6-7,10-12,18H,8-9H2,1-5H3,(H,19,21)/t12-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2614 kcal/mol

Physical Properties
Molecular Weight: 366.482 g/mol	logS: -3.58335	SlogP: 2.6765	Reactive groups: 0

Topological Properties
Globularity: 0.25664	Sterimol/B1: 2.19897	Sterimol/B2: 4.78737	Sterimol/B3: 6.21217
Sterimol/B4: 10.6612	Sterimol/L: 14.1906

Surface and Volume Properties
Accessible surface: 658.262	Positive charged surface: 469.605	Negative charged surface: 188.658	Volume: 352
Hydrophobic surface: 476.931	Hydrophilic surface: 181.331

Pharmacophoric Properties
Hydrogen bond donors: 1	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.