MMsINC Database Search


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MMsINC code: MMs01896206

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1cc(nc1/C(=C/Nc1cc(OC)c(OC)cc1)/C#N)-c1ccccc1

InChI:

InChI=1/C20H17N3O2S/c1-24-18-9-8-16(10-19(18)25-2)22-12-15(11-21)20-23-17(13-26-20)14-6-4-3-5-7-14/h3-10,12-13,22H,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.178 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -4.80616	SlogP: 4.80388	Reactive groups: 0

Topological Properties
Globularity: 0.00260173	Sterimol/B1: 1.969	Sterimol/B2: 2.37388	Sterimol/B3: 2.38099
Sterimol/B4: 7.98567	Sterimol/L: 20.0221

Surface and Volume Properties
Accessible surface: 646.345	Positive charged surface: 378.11	Negative charged surface: 268.236	Volume: 346.125
Hydrophobic surface: 541.575	Hydrophilic surface: 104.77

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.