MMsINC Database Search


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MMsINC code: MMs02056702

Type: Neutral
Formula: C₁₆H₂₅NO₅S₂

SMILES:

S(=O)(=O)(N(CC(C)C)C1CCS(=O)(=O)C1)c1ccc(OCC)cc1

InChI:

InChI=1/C16H25NO5S2/c1-4-22-15-5-7-16(8-6-15)24(20,21)17(11-13(2)3)14-9-10-23(18,19)12-14/h5-8,13-14H,4,9-12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.129 kcal/mol

Physical Properties
Molecular Weight: 375.51 g/mol	logS: -2.86856	SlogP: 1.9191	Reactive groups: 0

Topological Properties
Globularity: 0.107373	Sterimol/B1: 2.95824	Sterimol/B2: 4.97234	Sterimol/B3: 5.50977
Sterimol/B4: 5.51257	Sterimol/L: 15.8343

Surface and Volume Properties
Accessible surface: 595.075	Positive charged surface: 348.092	Negative charged surface: 246.983	Volume: 334.625
Hydrophobic surface: 411.458	Hydrophilic surface: 183.617

Pharmacophoric Properties
Hydrogen bond donors: 0	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.