MMsINC Database Search


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MMsINC code: MMs02748412

Type: Neutral
Formula: C₂₀H₂₅N₃O₂S

SMILES:

S=C(NCc1ccccc1)N\N=C\c1cc(OCC)c(OC(C)C)cc1

InChI:

InChI=1/C20H25N3O2S/c1-4-24-19-12-17(10-11-18(19)25-15(2)3)14-22-23-20(26)21-13-16-8-6-5-7-9-16/h5-12,14-15H,4,13H2,1-3H3,(H2,21,23,26)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2669 kcal/mol

Physical Properties
Molecular Weight: 371.505 g/mol	logS: -5.49683	SlogP: 4.1371	Reactive groups: 0

Topological Properties
Globularity: 0.0430676	Sterimol/B1: 3.57705	Sterimol/B2: 3.70392	Sterimol/B3: 4.23814
Sterimol/B4: 8.81041	Sterimol/L: 16.5381

Surface and Volume Properties
Accessible surface: 721.347	Positive charged surface: 450.666	Negative charged surface: 270.68	Volume: 370.875
Hydrophobic surface: 519.339	Hydrophilic surface: 202.008

Pharmacophoric Properties
Hydrogen bond donors: 2	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.