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MMsINC code: MMs00201844

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

S(CC(=O)N\N=C\c1c2c([nH]c1)cccc2)c1cc(nc2c1cccc2OC)C

InChI:

InChI=1/C22H20N4O2S/c1-14-10-20(17-7-5-9-19(28-2)22(17)25-14)29-13-21(27)26-24-12-15-11-23-18-8-4-3-6-16(15)18/h3-12,23H,13H2,1-2H3,(H,26,27)/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.59 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -5.8282	SlogP: 4.27552	Reactive groups: 0

Topological Properties
Globularity: 0.00282203	Sterimol/B1: 1.969	Sterimol/B2: 2.36997	Sterimol/B3: 2.51149
Sterimol/B4: 8.88952	Sterimol/L: 22.362

Surface and Volume Properties
Accessible surface: 702.097	Positive charged surface: 429.084	Negative charged surface: 261.578	Volume: 381.375
Hydrophobic surface: 526.062	Hydrophilic surface: 176.035

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.