MMsINC Database Search


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MMsINC code: MMs01767021

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

s1cc(nc1/C(=C\Nc1cc(OC)c(OC)cc1)/C#N)-c1ccc(cc1)CC

InChI:

InChI=1/C22H21N3O2S/c1-4-15-5-7-16(8-6-15)19-14-28-22(25-19)17(12-23)13-24-18-9-10-20(26-2)21(11-18)27-3/h5-11,13-14,24H,4H2,1-3H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.881 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.7953	SlogP: 5.36625	Reactive groups: 0

Topological Properties
Globularity: 0.00740565	Sterimol/B1: 2.02129	Sterimol/B2: 3.47432	Sterimol/B3: 4.61819
Sterimol/B4: 5.10077	Sterimol/L: 22.1404

Surface and Volume Properties
Accessible surface: 710.365	Positive charged surface: 434.12	Negative charged surface: 276.245	Volume: 378.5
Hydrophobic surface: 580.988	Hydrophilic surface: 129.377

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.