MMsINC Database Search


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MMsINC code: MMs03358642

Type: Neutral
Formula: C₂₃H₁₈N₂O₂S

SMILES:

s1c2c(nc1\C=C\c1ccc(NC(=O)c3cc(OC)ccc3)cc1)cccc2

InChI:

InChI=1/C23H18N2O2S/c1-27-19-6-4-5-17(15-19)23(26)24-18-12-9-16(10-13-18)11-14-22-25-20-7-2-3-8-21(20)28-22/h2-15H,1H3,(H,24,26)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.292 kcal/mol

Physical Properties
Molecular Weight: 386.475 g/mol	logS: -6.16946	SlogP: 5.7276	Reactive groups: 0

Topological Properties
Globularity: 0.00548145	Sterimol/B1: 2.18294	Sterimol/B2: 2.46052	Sterimol/B3: 3.13427
Sterimol/B4: 6.76543	Sterimol/L: 23.4602

Surface and Volume Properties
Accessible surface: 688.115	Positive charged surface: 376.692	Negative charged surface: 311.424	Volume: 369.875
Hydrophobic surface: 607.062	Hydrophilic surface: 81.053

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.