MMsINC Database Search


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MMsINC code: MMs00162980

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C21H25N3O4S/c1-16-7-5-6-10-19(16)24(29(27,28)18-8-3-2-4-9-18)15-20(25)23-13-11-17(12-14-23)21(22)26/h2-10,17H,11-15H2,1H3,(H2,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0526 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -3.93677	SlogP: 1.91422	Reactive groups: 0

Topological Properties
Globularity: 0.131064	Sterimol/B1: 2.3059	Sterimol/B2: 5.97198	Sterimol/B3: 6.04604
Sterimol/B4: 6.261	Sterimol/L: 16.5666

Surface and Volume Properties
Accessible surface: 640.34	Positive charged surface: 399.752	Negative charged surface: 240.588	Volume: 384.5
Hydrophobic surface: 478.742	Hydrophilic surface: 161.598

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.