MMsINC Database Search


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MMsINC code: MMs01272054

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C21H21N3O3S/c1-15-14-19(18-6-2-3-7-20(18)22-15)21(25)23-16-8-10-17(11-9-16)28(26,27)24-12-4-5-13-24/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8805 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.72274	SlogP: 3.58002	Reactive groups: 0

Topological Properties
Globularity: 0.0530437	Sterimol/B1: 2.07586	Sterimol/B2: 3.83367	Sterimol/B3: 4.97433
Sterimol/B4: 8.92095	Sterimol/L: 18.6328

Surface and Volume Properties
Accessible surface: 655.599	Positive charged surface: 391.152	Negative charged surface: 259.048	Volume: 360.875
Hydrophobic surface: 550.681	Hydrophilic surface: 104.918

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.