MMsINC Database Search


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MMsINC code: MMs01311240

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NC(CC)CO)c(cc1)C

InChI:

InChI=1/C17H26N2O4S/c1-3-14(12-20)18-17(21)16-11-15(8-7-13(16)2)24(22,23)19-9-5-4-6-10-19/h7-8,11,14,20H,3-6,9-10,12H2,1-2H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0551 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.99908	SlogP: 1.67032	Reactive groups: 0

Topological Properties
Globularity: 0.0695062	Sterimol/B1: 3.18153	Sterimol/B2: 4.20516	Sterimol/B3: 5.84151
Sterimol/B4: 5.84199	Sterimol/L: 15.2969

Surface and Volume Properties
Accessible surface: 602.331	Positive charged surface: 422.506	Negative charged surface: 179.825	Volume: 333.875
Hydrophobic surface: 470.273	Hydrophilic surface: 132.058

Pharmacophoric Properties
Hydrogen bond donors: 2	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.