MMsINC Database Search


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MMsINC code: MMs02716044

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2093 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -5.16361	SlogP: 4.54692	Reactive groups: 0

Topological Properties
Globularity: 0.0743472	Sterimol/B1: 1.969	Sterimol/B2: 2.90948	Sterimol/B3: 4.66146
Sterimol/B4: 8.83402	Sterimol/L: 16.4865

Surface and Volume Properties
Accessible surface: 634.675	Positive charged surface: 348.383	Negative charged surface: 286.292	Volume: 352.75
Hydrophobic surface: 530.789	Hydrophilic surface: 103.886

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.