MMsINC Database Search


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MMsINC code: MMs00164849

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)COc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C21H21N3O4S/c1-15-6-9-18(13-16(15)2)28-14-21(25)23-17-7-10-19(11-8-17)29(26,27)24-20-5-3-4-12-22-20/h3-13H,14H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4698 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -5.09449	SlogP: 3.51674	Reactive groups: 0

Topological Properties
Globularity: 0.0233362	Sterimol/B1: 3.48979	Sterimol/B2: 3.66578	Sterimol/B3: 4.09301
Sterimol/B4: 6.5983	Sterimol/L: 20.8537

Surface and Volume Properties
Accessible surface: 690.076	Positive charged surface: 397.137	Negative charged surface: 292.939	Volume: 376.25
Hydrophobic surface: 545.862	Hydrophilic surface: 144.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.