MMsINC Database Search


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MMsINC code: MMs02646988

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)NC1CCCCC1C)c1ccc(cc1)C

InChI:

InChI=1/C17H26N2O3S/c1-13-7-9-15(10-8-13)23(21,22)18-12-11-17(20)19-16-6-4-3-5-14(16)2/h7-10,14,16,18H,3-6,11-12H2,1-2H3,(H,19,20)/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.376 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.42418	SlogP: 2.35832	Reactive groups: 0

Topological Properties
Globularity: 0.0707609	Sterimol/B1: 2.1576	Sterimol/B2: 3.41131	Sterimol/B3: 4.02008
Sterimol/B4: 7.59578	Sterimol/L: 17.0385

Surface and Volume Properties
Accessible surface: 606.961	Positive charged surface: 389.361	Negative charged surface: 217.6	Volume: 328.25
Hydrophobic surface: 480.818	Hydrophilic surface: 126.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.