MMsINC Database Search


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MMsINC code: MMs02765321

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCCC1)CC)c1ccc(cc1)C

InChI:

InChI=1/C18H28N2O3S/c1-3-20(24(22,23)17-12-10-15(2)11-13-17)14-18(21)19-16-8-6-4-5-7-9-16/h10-13,16H,3-9,14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7338 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -4.2585	SlogP: 2.84462	Reactive groups: 0

Topological Properties
Globularity: 0.0713837	Sterimol/B1: 2.564	Sterimol/B2: 3.16517	Sterimol/B3: 5.1452
Sterimol/B4: 7.15038	Sterimol/L: 18.3764

Surface and Volume Properties
Accessible surface: 609.31	Positive charged surface: 403.237	Negative charged surface: 206.073	Volume: 344.75
Hydrophobic surface: 503.677	Hydrophilic surface: 105.633

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.