MMsINC Database Search


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MMsINC code: MMs01370208

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)NCC1CCCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H28N2O3S/c1-14-8-9-17(12-15(14)2)24(22,23)20-11-10-18(21)19-13-16-6-4-3-5-7-16/h8-9,12,16,20H,3-7,10-11,13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9443 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -4.39956	SlogP: 2.66834	Reactive groups: 0

Topological Properties
Globularity: 0.0599449	Sterimol/B1: 2.53887	Sterimol/B2: 2.73859	Sterimol/B3: 5.36606
Sterimol/B4: 7.69922	Sterimol/L: 18.9702

Surface and Volume Properties
Accessible surface: 648.65	Positive charged surface: 432.614	Negative charged surface: 216.036	Volume: 343.375
Hydrophobic surface: 524.56	Hydrophilic surface: 124.09

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.