MMsINC Database Search


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MMsINC code: MMs01503909

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NC(CC)(C)C

InChI:

InChI=1/C18H28N2O3S/c1-4-18(2,3)19-17(21)15-9-11-16(12-10-15)24(22,23)20-13-7-5-6-8-14-20/h9-12H,4-8,13-14H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7693 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -3.58389	SlogP: 3.1697	Reactive groups: 0

Topological Properties
Globularity: 0.0458478	Sterimol/B1: 3.15998	Sterimol/B2: 3.46104	Sterimol/B3: 4.47704
Sterimol/B4: 5.54254	Sterimol/L: 18.4214

Surface and Volume Properties
Accessible surface: 595.08	Positive charged surface: 384.614	Negative charged surface: 210.466	Volume: 342.5
Hydrophobic surface: 472.98	Hydrophilic surface: 122.1

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.