MMsINC Database Search


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MMsINC code: MMs01117214

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(C)C)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C21H27N3O4S/c1-14(2)22-21(26)18-8-6-7-9-19(18)23-20(25)13-24(29(5,27)28)17-11-15(3)10-16(4)12-17/h6-12,14H,13H2,1-5H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9778 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -5.04326	SlogP: 2.84634	Reactive groups: 0

Topological Properties
Globularity: 0.100912	Sterimol/B1: 2.35969	Sterimol/B2: 4.60112	Sterimol/B3: 7.3163
Sterimol/B4: 7.37916	Sterimol/L: 17.4855

Surface and Volume Properties
Accessible surface: 712.607	Positive charged surface: 440.179	Negative charged surface: 272.428	Volume: 396.875
Hydrophobic surface: 569.191	Hydrophilic surface: 143.416

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.