MMsINC Database Search


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MMsINC code: MMs01378303

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)NC1CCCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H26N2O3S/c1-13-8-9-16(12-14(13)2)23(21,22)18-11-10-17(20)19-15-6-4-3-5-7-15/h8-9,12,15,18H,3-7,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.595 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.69633	SlogP: 2.42074	Reactive groups: 0

Topological Properties
Globularity: 0.0671138	Sterimol/B1: 2.63528	Sterimol/B2: 2.75613	Sterimol/B3: 5.31679
Sterimol/B4: 7.64267	Sterimol/L: 17.5029

Surface and Volume Properties
Accessible surface: 620.967	Positive charged surface: 407.709	Negative charged surface: 213.258	Volume: 325.375
Hydrophobic surface: 498.716	Hydrophilic surface: 122.251

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

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.