MMsINC Database Search


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MMsINC code: MMs02587486

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)\C(=C\c1cccnc1)\C#N

InChI:

InChI=1/C20H19N3O3S/c1-2-26-20(25)17-15-7-3-4-8-16(15)27-19(17)23-18(24)14(11-21)10-13-6-5-9-22-12-13/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,23,24)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.222 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -4.75227	SlogP: 3.74422	Reactive groups: 0

Topological Properties
Globularity: 0.0489282	Sterimol/B1: 2.09223	Sterimol/B2: 2.37991	Sterimol/B3: 4.64881
Sterimol/B4: 10.4071	Sterimol/L: 15.1649

Surface and Volume Properties
Accessible surface: 645.853	Positive charged surface: 426.09	Negative charged surface: 219.763	Volume: 353.625
Hydrophobic surface: 495.649	Hydrophilic surface: 150.204

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.