MMsINC Database Search


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MMsINC code: MMs00406231

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCC1OCCC1)CC)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C18H28N2O5S/c1-4-20(13-18(21)19-12-15-7-6-10-25-15)26(22,23)16-8-9-17(24-5-2)14(3)11-16/h8-9,11,15H,4-7,10,12-13H2,1-3H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4458 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -3.0313	SlogP: 1.69952	Reactive groups: 0

Topological Properties
Globularity: 0.0410472	Sterimol/B1: 2.25386	Sterimol/B2: 2.46857	Sterimol/B3: 5.52873
Sterimol/B4: 8.56056	Sterimol/L: 19.5446

Surface and Volume Properties
Accessible surface: 673.891	Positive charged surface: 474.85	Negative charged surface: 199.041	Volume: 365.25
Hydrophobic surface: 526.514	Hydrophilic surface: 147.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.