MMsINC Database Search


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MMsINC code: MMs00899465

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(Cc1ccc(cc1)C)Cc1oc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H20N2O2S/c1-15-4-6-16(7-5-15)13-25-14-18-8-9-19(24-18)20(23)22-12-17-3-2-10-21-11-17/h2-11H,12-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3952 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.15252	SlogP: 5.14562	Reactive groups: 0

Topological Properties
Globularity: 0.0533047	Sterimol/B1: 2.32529	Sterimol/B2: 3.59836	Sterimol/B3: 4.96976
Sterimol/B4: 8.14493	Sterimol/L: 18.2179

Surface and Volume Properties
Accessible surface: 678.837	Positive charged surface: 429.569	Negative charged surface: 249.269	Volume: 344.625
Hydrophobic surface: 557.675	Hydrophilic surface: 121.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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.