MMsINC Database Search


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MMsINC code: MMs01508428

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C16H26N2O3S/c1-5-18(6-2)22(20,21)15-9-7-14(8-10-15)16(19)17-12-11-13(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4722 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -3.65841	SlogP: 2.493	Reactive groups: 0

Topological Properties
Globularity: 0.0486178	Sterimol/B1: 2.57057	Sterimol/B2: 2.59467	Sterimol/B3: 5.15135
Sterimol/B4: 6.83016	Sterimol/L: 18.6216

Surface and Volume Properties
Accessible surface: 595.891	Positive charged surface: 383.447	Negative charged surface: 212.445	Volume: 323.625
Hydrophobic surface: 419.098	Hydrophilic surface: 176.793

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.