MMsINC Database Search


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MMsINC code: MMs00395943

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCCCOCC)c1ccc(cc1)C

InChI:

InChI=1/C17H26N2O4S/c1-3-23-13-5-11-18-17(20)16-6-4-12-19(16)24(21,22)15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1433 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.16893	SlogP: 1.69092	Reactive groups: 0

Topological Properties
Globularity: 0.0503077	Sterimol/B1: 3.08687	Sterimol/B2: 3.48766	Sterimol/B3: 5.16709
Sterimol/B4: 6.94661	Sterimol/L: 20.26

Surface and Volume Properties
Accessible surface: 645.14	Positive charged surface: 451.244	Negative charged surface: 193.896	Volume: 339.5
Hydrophobic surface: 540.409	Hydrophilic surface: 104.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.