MMsINC Database Search


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MMsINC code: MMs01828877

Type: Neutral
Formula: C₂₀H₁₅N₃O₂S

SMILES:

s1cc(nc1/C(=C\Nc1cc2OCCOc2cc1)/C#N)-c1ccccc1

InChI:

InChI=1/C20H15N3O2S/c21-11-15(20-23-17(13-26-20)14-4-2-1-3-5-14)12-22-16-6-7-18-19(10-16)25-9-8-24-18/h1-7,10,12-13,22H,8-9H2/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.197 kcal/mol

Physical Properties
Molecular Weight: 361.425 g/mol	logS: -4.955	SlogP: 4.55788	Reactive groups: 0

Topological Properties
Globularity: 0.00348459	Sterimol/B1: 2.90131	Sterimol/B2: 2.93402	Sterimol/B3: 4.69243
Sterimol/B4: 4.76132	Sterimol/L: 20.934

Surface and Volume Properties
Accessible surface: 623.899	Positive charged surface: 338.272	Negative charged surface: 285.628	Volume: 335.25
Hydrophobic surface: 515.133	Hydrophilic surface: 108.766

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.