MMsINC Database Search


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MMsINC code: MMs01254339

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2[nH]c(C)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C20H25N3O4S/c1-13-18(15(3)24)14(2)21-19(13)20(25)22-16-7-9-17(10-8-16)28(26,27)23-11-5-4-6-12-23/h7-10,21H,4-6,11-12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0367 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -3.40485	SlogP: 3.26104	Reactive groups: 0

Topological Properties
Globularity: 0.0401002	Sterimol/B1: 1.99594	Sterimol/B2: 3.78067	Sterimol/B3: 4.32257
Sterimol/B4: 6.96205	Sterimol/L: 20.4029

Surface and Volume Properties
Accessible surface: 677.562	Positive charged surface: 414.94	Negative charged surface: 262.622	Volume: 374.375
Hydrophobic surface: 527.768	Hydrophilic surface: 149.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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.