MMsINC Database Search


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MMsINC code: MMs02112278

Type: Neutral
Formula: C₂₀H₁₉N₃OS

SMILES:

S(=O)(Cc1nc(nc(NCC=C)c1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19N3OS/c1-2-13-21-19-14-17(15-25(24)18-11-7-4-8-12-18)22-20(23-19)16-9-5-3-6-10-16/h2-12,14H,1,13,15H2,(H,21,22,23)/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8518 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -5.78834	SlogP: 4.3157	Reactive groups: 0

Topological Properties
Globularity: 0.0234749	Sterimol/B1: 2.36031	Sterimol/B2: 2.6323	Sterimol/B3: 3.42108
Sterimol/B4: 12.9709	Sterimol/L: 16.8592

Surface and Volume Properties
Accessible surface: 643.299	Positive charged surface: 378.738	Negative charged surface: 258.832	Volume: 342
Hydrophobic surface: 494.602	Hydrophilic surface: 148.697

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.