MMsINC Database Search


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MMsINC code: MMs00150820

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(Cc1ccccc1)C=1NC(=O)CC(C=1C#N)c1cc(OCC)c(O)cc1

InChI:

InChI=1/C21H20N2O3S/c1-2-26-19-10-15(8-9-18(19)24)16-11-20(25)23-21(17(16)12-22)27-13-14-6-4-3-5-7-14/h3-10,16,24H,2,11,13H2,1H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8129 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.28751	SlogP: 4.32938	Reactive groups: 0

Topological Properties
Globularity: 0.0837762	Sterimol/B1: 3.93763	Sterimol/B2: 4.44831	Sterimol/B3: 5.45175
Sterimol/B4: 6.22081	Sterimol/L: 19.3466

Surface and Volume Properties
Accessible surface: 659.218	Positive charged surface: 380.498	Negative charged surface: 278.72	Volume: 357
Hydrophobic surface: 434.461	Hydrophilic surface: 224.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.