MMsINC Database Search


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MMsINC code: MMs00341434

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

s1cccc1C(=O)Nc1cc(NC(=O)c2cccc(C)c2OC)ccc1

InChI:

InChI=1/C20H18N2O3S/c1-13-6-3-9-16(18(13)25-2)19(23)21-14-7-4-8-15(12-14)22-20(24)17-10-5-11-26-17/h3-12H,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.936 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.34238	SlogP: 4.56972	Reactive groups: 0

Topological Properties
Globularity: 0.0502004	Sterimol/B1: 3.26119	Sterimol/B2: 3.28391	Sterimol/B3: 4.19008
Sterimol/B4: 8.19225	Sterimol/L: 18.1839

Surface and Volume Properties
Accessible surface: 637.626	Positive charged surface: 354.214	Negative charged surface: 283.412	Volume: 339.75
Hydrophobic surface: 566.297	Hydrophilic surface: 71.329

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.