MMsINC Database Search


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MMsINC code: MMs00149167

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2ncn(c2cc1)-c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H19N3O2S/c1-15-3-8-18(9-4-15)24-14-22-20-13-17(7-12-21(20)24)23-27(25,26)19-10-5-16(2)6-11-19/h3-14,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7603 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -6.13213	SlogP: 4.44314	Reactive groups: 0

Topological Properties
Globularity: 0.10246	Sterimol/B1: 3.63954	Sterimol/B2: 3.71305	Sterimol/B3: 5.78843
Sterimol/B4: 6.50108	Sterimol/L: 17.0618

Surface and Volume Properties
Accessible surface: 632.382	Positive charged surface: 350.491	Negative charged surface: 281.891	Volume: 351.125
Hydrophobic surface: 523.737	Hydrophilic surface: 108.645

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.