MMsINC Database Search


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MMsINC code: MMs01725219

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(CC)c1cc(C(=O)NCC2N(CCC2)CC)c(OC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5739 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.82677	SlogP: 1.7029	Reactive groups: 0

Topological Properties
Globularity: 0.0651002	Sterimol/B1: 2.34126	Sterimol/B2: 5.22856	Sterimol/B3: 6.4897
Sterimol/B4: 6.49147	Sterimol/L: 15.8114

Surface and Volume Properties
Accessible surface: 628.141	Positive charged surface: 443.51	Negative charged surface: 184.631	Volume: 337
Hydrophobic surface: 484.792	Hydrophilic surface: 143.349

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

MMs01725220
FDA-ZINC00601298