MMsINC Database Search


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MMsINC code: MMs01522812

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCCC

InChI:

InChI=1/C14H22N2O3S/c1-4-10-15-14(17)12-8-7-9-13(11-12)20(18,19)16(5-2)6-3/h7-9,11H,4-6,10H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6206 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -2.62797	SlogP: 1.8569	Reactive groups: 0

Topological Properties
Globularity: 0.0622317	Sterimol/B1: 3.3471	Sterimol/B2: 4.2224	Sterimol/B3: 4.51741
Sterimol/B4: 6.03466	Sterimol/L: 16.4213

Surface and Volume Properties
Accessible surface: 550.479	Positive charged surface: 351.881	Negative charged surface: 198.598	Volume: 289.5
Hydrophobic surface: 389.275	Hydrophilic surface: 161.204

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.