MMsINC Database Search


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MMsINC code: MMs00601517

Type: Neutral
Formula: C₂₁H₁₆N₂OS

SMILES:

s1c2cc(ccc2nc1-c1ccc(\N=C\c2ccc(O)cc2)cc1)C

InChI:

InChI=1/C21H16N2OS/c1-14-2-11-19-20(12-14)25-21(23-19)16-5-7-17(8-6-16)22-13-15-3-9-18(24)10-4-15/h2-13,24H,1H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0734 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -6.79236	SlogP: 5.72792	Reactive groups: 0

Topological Properties
Globularity: 0.00934065	Sterimol/B1: 2.65681	Sterimol/B2: 2.89736	Sterimol/B3: 2.90256
Sterimol/B4: 4.8088	Sterimol/L: 21.9656

Surface and Volume Properties
Accessible surface: 630.725	Positive charged surface: 351.267	Negative charged surface: 279.458	Volume: 332.25
Hydrophobic surface: 538.953	Hydrophilic surface: 91.772

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.