MMsINC Database Search


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MMsINC code: MMs00791487

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

s1ccc(C)c1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCc1cccnc1

InChI:

InChI=1/C22H21N3O2S/c1-15-5-7-18(8-6-15)21(26)25-19(12-20-16(2)9-11-28-20)22(27)24-14-17-4-3-10-23-13-17/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.374 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -4.99367	SlogP: 4.11364	Reactive groups: 0

Topological Properties
Globularity: 0.0452619	Sterimol/B1: 2.94686	Sterimol/B2: 3.66554	Sterimol/B3: 3.67843
Sterimol/B4: 8.7472	Sterimol/L: 19.372

Surface and Volume Properties
Accessible surface: 681.856	Positive charged surface: 400.277	Negative charged surface: 281.58	Volume: 374.75
Hydrophobic surface: 594.878	Hydrophilic surface: 86.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.