MMsINC Database Search


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MMsINC code: MMs01660421

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(C(=O)NCc2cccnc2)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5742 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.65045	SlogP: 3.69564	Reactive groups: 0

Topological Properties
Globularity: 0.274526	Sterimol/B1: 2.10182	Sterimol/B2: 2.54892	Sterimol/B3: 7.55278
Sterimol/B4: 10.2325	Sterimol/L: 13.7938

Surface and Volume Properties
Accessible surface: 625.155	Positive charged surface: 388.237	Negative charged surface: 236.917	Volume: 367.625
Hydrophobic surface: 496.891	Hydrophilic surface: 128.264

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.