MMsINC Database Search


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MMsINC code: MMs00663288

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

s1cccc1C(=O)Nc1ccc(NC(=O)Cc2ccccc2OC)cc1

InChI:

InChI=1/C20H18N2O3S/c1-25-17-6-3-2-5-14(17)13-19(23)21-15-8-10-16(11-9-15)22-20(24)18-7-4-12-26-18/h2-12H,13H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.417 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.24338	SlogP: 4.19017	Reactive groups: 0

Topological Properties
Globularity: 0.0732813	Sterimol/B1: 2.22794	Sterimol/B2: 2.92155	Sterimol/B3: 6.36639
Sterimol/B4: 6.51604	Sterimol/L: 19.1527

Surface and Volume Properties
Accessible surface: 650.512	Positive charged surface: 380.424	Negative charged surface: 270.088	Volume: 342.5
Hydrophobic surface: 572.103	Hydrophilic surface: 78.409

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.