MMsINC Database Search


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MMsINC code: MMs02014114

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

s1c(cc(NC(=O)Nc2ccccc2)c1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C20H18N2O3S/c1-2-25-19(23)18-16(13-17(26-18)14-9-5-3-6-10-14)22-20(24)21-15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4051 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -6.16284	SlogP: 5.2358	Reactive groups: 0

Topological Properties
Globularity: 0.0149689	Sterimol/B1: 2.52863	Sterimol/B2: 2.68425	Sterimol/B3: 2.73994
Sterimol/B4: 12.2932	Sterimol/L: 16.8414

Surface and Volume Properties
Accessible surface: 649.634	Positive charged surface: 362.551	Negative charged surface: 287.083	Volume: 339.75
Hydrophobic surface: 545.823	Hydrophilic surface: 103.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.