MMsINC Database Search


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MMsINC code: MMs01659545

Type: Neutral
Formula: C₂₁H₁₈N₂O₂S

SMILES:

S(Cc1c(noc1C)C)c1oc(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H18N2O2S/c1-14-18(15(2)25-23-14)13-26-21-22-19(16-9-5-3-6-10-16)20(24-21)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7215 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -7.65394	SlogP: 6.17214	Reactive groups: 0

Topological Properties
Globularity: 0.116488	Sterimol/B1: 2.17561	Sterimol/B2: 5.76027	Sterimol/B3: 6.0057
Sterimol/B4: 7.12852	Sterimol/L: 16.669

Surface and Volume Properties
Accessible surface: 635.718	Positive charged surface: 342.806	Negative charged surface: 292.913	Volume: 346
Hydrophobic surface: 548.027	Hydrophilic surface: 87.691

Pharmacophoric Properties
Hydrogen bond donors: 0	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.