MMsINC Database Search


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MMsINC code: MMs02742896

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C21H21N3O3S/c1-16-8-6-12-20(17(16)2)24(28(26,27)19-10-4-3-5-11-19)15-21(25)23-18-9-7-13-22-14-18/h3-14H,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.187 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.49498	SlogP: 3.53244	Reactive groups: 0

Topological Properties
Globularity: 0.107458	Sterimol/B1: 2.99274	Sterimol/B2: 3.15569	Sterimol/B3: 5.34862
Sterimol/B4: 8.96212	Sterimol/L: 16.795

Surface and Volume Properties
Accessible surface: 618.679	Positive charged surface: 381.124	Negative charged surface: 237.555	Volume: 366
Hydrophobic surface: 522.927	Hydrophilic surface: 95.752

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.