MMsINC Database Search


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MMsINC code: MMs00188147

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

s1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H18N2O3S/c1-26-17-11-9-16(10-12-17)22-21(25)19(14-18-8-5-13-27-18)23-20(24)15-6-3-2-4-7-15/h2-14H,1H3,(H,22,25)(H,23,24)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.331 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -5.72376	SlogP: 4.1663	Reactive groups: 0

Topological Properties
Globularity: 0.0484299	Sterimol/B1: 2.98546	Sterimol/B2: 4.30176	Sterimol/B3: 4.32942
Sterimol/B4: 8.50855	Sterimol/L: 17.0238

Surface and Volume Properties
Accessible surface: 646.797	Positive charged surface: 354.545	Negative charged surface: 292.252	Volume: 351.75
Hydrophobic surface: 577.246	Hydrophilic surface: 69.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.