MMsINC Database Search


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MMsINC code: MMs01957281

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)Cc1ccccc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4276 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -5.12062	SlogP: 4.46022	Reactive groups: 0

Topological Properties
Globularity: 0.100567	Sterimol/B1: 2.37943	Sterimol/B2: 3.29063	Sterimol/B3: 5.27662
Sterimol/B4: 7.86597	Sterimol/L: 16.6159

Surface and Volume Properties
Accessible surface: 609.428	Positive charged surface: 329.584	Negative charged surface: 279.843	Volume: 353.5
Hydrophobic surface: 493.524	Hydrophilic surface: 115.904

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.