MMsINC Database Search


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MMsINC code: MMs01202181

Type: Neutral
Formula: C₁₇H₂₇NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)CC(C)C)(=O)(=O)C

InChI:

InChI=1/C17H27NO4S/c1-6-14(4)18(17(19)11-13(2)3)12-15-7-9-16(10-8-15)22-23(5,20)21/h7-10,13-14H,6,11-12H2,1-5H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2262 kcal/mol

Physical Properties
Molecular Weight: 341.472 g/mol	logS: -3.79425	SlogP: 3.4646	Reactive groups: 0

Topological Properties
Globularity: 0.11704	Sterimol/B1: 2.20269	Sterimol/B2: 4.45543	Sterimol/B3: 5.56686
Sterimol/B4: 5.98064	Sterimol/L: 15.9563

Surface and Volume Properties
Accessible surface: 576.239	Positive charged surface: 357.355	Negative charged surface: 218.884	Volume: 331.75
Hydrophobic surface: 404.666	Hydrophilic surface: 171.573

Pharmacophoric Properties
Hydrogen bond donors: 0	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.