MMsINC Database Search


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MMsINC code: MMs03306306

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(\N=C\c2cccnc2)cc1

InChI:

InChI=1/C20H19N3O2S/c1-15-5-10-20(16(2)12-15)23-26(24,25)19-8-6-18(7-9-19)22-14-17-4-3-11-21-13-17/h3-14,23H,1-2H3/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9425 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.34771	SlogP: 4.24984	Reactive groups: 0

Topological Properties
Globularity: 0.110172	Sterimol/B1: 1.969	Sterimol/B2: 4.31077	Sterimol/B3: 4.46232
Sterimol/B4: 9.51287	Sterimol/L: 16.4841

Surface and Volume Properties
Accessible surface: 623.623	Positive charged surface: 377.529	Negative charged surface: 246.095	Volume: 345.125
Hydrophobic surface: 517.595	Hydrophilic surface: 106.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.