MMsINC Database Search


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MMsINC code: MMs03944037

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

S(c1ccc(NC(=O)C)cc1)c1ncnc(NCc2cc(OC)ccc2)c1

InChI:

InChI=1/C20H20N4O2S/c1-14(25)24-16-6-8-18(9-7-16)27-20-11-19(22-13-23-20)21-12-15-4-3-5-17(10-15)26-2/h3-11,13H,12H2,1-2H3,(H,24,25)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.492 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -5.57971	SlogP: 4.4733	Reactive groups: 0

Topological Properties
Globularity: 0.0240678	Sterimol/B1: 3.56933	Sterimol/B2: 3.75577	Sterimol/B3: 4.62974
Sterimol/B4: 4.73282	Sterimol/L: 22.7527

Surface and Volume Properties
Accessible surface: 678.351	Positive charged surface: 445.67	Negative charged surface: 232.682	Volume: 361.375
Hydrophobic surface: 493.874	Hydrophilic surface: 184.477

Pharmacophoric Properties
Hydrogen bond donors: 2	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.