MMsINC Database Search


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MMsINC code: MMs01426301

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCCC(=O)NCC)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.179 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -2.44072	SlogP: 1.49804	Reactive groups: 0

Topological Properties
Globularity: 0.0768405	Sterimol/B1: 3.5513	Sterimol/B2: 3.91105	Sterimol/B3: 5.17054
Sterimol/B4: 5.82472	Sterimol/L: 16.8506

Surface and Volume Properties
Accessible surface: 571.959	Positive charged surface: 369.653	Negative charged surface: 202.306	Volume: 286
Hydrophobic surface: 426.828	Hydrophilic surface: 145.131

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.