MMsINC Database Search


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MMsINC code: MMs01621033

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCCCCC(=O)NC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H26N2O3S/c1-13(2)18-16(19)7-5-4-6-12-17-22(20,21)15-10-8-14(3)9-11-15/h8-11,13,17H,4-7,12H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.79328 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -3.011	SlogP: 2.35832	Reactive groups: 0

Topological Properties
Globularity: 0.0420996	Sterimol/B1: 2.26522	Sterimol/B2: 3.41327	Sterimol/B3: 3.82375
Sterimol/B4: 8.00761	Sterimol/L: 19.9259

Surface and Volume Properties
Accessible surface: 639.596	Positive charged surface: 418.045	Negative charged surface: 221.551	Volume: 323.75
Hydrophobic surface: 473.826	Hydrophilic surface: 165.77

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.