MMsINC Database Search


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MMsINC code: MMs01922698

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S₂

SMILES:

s1c2cc(NC(=O)c3ccccc3OC)ccc2nc1SCCCC

InChI:

InChI=1/C19H20N2O2S2/c1-3-4-11-24-19-21-15-10-9-13(12-17(15)25-19)20-18(22)14-7-5-6-8-16(14)23-2/h5-10,12H,3-4,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9528 kcal/mol

Physical Properties
Molecular Weight: 372.513 g/mol	logS: -6.7577	SlogP: 5.4494	Reactive groups: 0

Topological Properties
Globularity: 0.0112577	Sterimol/B1: 2.52916	Sterimol/B2: 3.82461	Sterimol/B3: 4.50734
Sterimol/B4: 5.33009	Sterimol/L: 21.728

Surface and Volume Properties
Accessible surface: 661.179	Positive charged surface: 410.429	Negative charged surface: 250.75	Volume: 349.375
Hydrophobic surface: 544.176	Hydrophilic surface: 117.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.