MMsINC Database Search


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MMsINC code: MMs01628349

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NC(CC)(CC)C#C

InChI:

InChI=1/C18H24N2O3S/c1-4-18(5-2,6-3)19-17(21)15-10-9-11-16(14-15)24(22,23)20-12-7-8-13-20/h1,9-11,14H,5-8,12-13H2,2-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5026 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.97356	SlogP: 2.39291	Reactive groups: 0

Topological Properties
Globularity: 0.102453	Sterimol/B1: 3.39126	Sterimol/B2: 4.27525	Sterimol/B3: 5.15739
Sterimol/B4: 5.47492	Sterimol/L: 16.409

Surface and Volume Properties
Accessible surface: 608.648	Positive charged surface: 363.945	Negative charged surface: 244.704	Volume: 340.375
Hydrophobic surface: 487.996	Hydrophilic surface: 120.652

Pharmacophoric Properties
Hydrogen bond donors: 1	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.