MMsINC Database Search


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MMsINC code: MMs03328468

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1nc2c(n1Cc1ccc(cc1)C)cccc2)c1ccccc1

InChI:

InChI=1/C21H19N3O2S/c1-16-11-13-17(14-12-16)15-24-20-10-6-5-9-19(20)22-21(24)23-27(25,26)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3348 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -6.20399	SlogP: 4.46022	Reactive groups: 0

Topological Properties
Globularity: 0.0926034	Sterimol/B1: 3.68162	Sterimol/B2: 3.82096	Sterimol/B3: 4.57916
Sterimol/B4: 8.33446	Sterimol/L: 16.5546

Surface and Volume Properties
Accessible surface: 621.668	Positive charged surface: 322.543	Negative charged surface: 299.126	Volume: 356.125
Hydrophobic surface: 528.678	Hydrophilic surface: 92.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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.