MMsINC Database Search


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MMsINC code: MMs00970364

Type: Neutral
Formula: C₂₀H₃₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N(CC(C)C)CC(C)C)C)c1cc2CCC(=O)Nc2cc1

InChI:

InChI=1/C20H31N3O4S/c1-14(2)11-23(12-15(3)4)20(25)13-22(5)28(26,27)17-7-8-18-16(10-17)6-9-19(24)21-18/h7-8,10,14-15H,6,9,11-13H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2728 kcal/mol

Physical Properties
Molecular Weight: 409.551 g/mol	logS: -3.0944	SlogP: 2.33237	Reactive groups: 0

Topological Properties
Globularity: 0.38534	Sterimol/B1: 2.56538	Sterimol/B2: 5.44169	Sterimol/B3: 6.02194
Sterimol/B4: 8.15481	Sterimol/L: 13.8794

Surface and Volume Properties
Accessible surface: 640.148	Positive charged surface: 421.396	Negative charged surface: 218.752	Volume: 391.25
Hydrophobic surface: 431.798	Hydrophilic surface: 208.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.