MMsINC Database Search


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MMsINC code: MMs01070638

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)c1cc(ccc1OC)-c1onc(c1)C

InChI:

InChI=1/C20H22N2O4S/c1-4-22(14-16-8-6-5-7-9-16)27(23,24)20-13-17(10-11-18(20)25-3)19-12-15(2)21-26-19/h5-13H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9586 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.79885	SlogP: 4.13582	Reactive groups: 0

Topological Properties
Globularity: 0.0551598	Sterimol/B1: 2.35956	Sterimol/B2: 3.92922	Sterimol/B3: 5.50918
Sterimol/B4: 7.93899	Sterimol/L: 17.792

Surface and Volume Properties
Accessible surface: 618.893	Positive charged surface: 365.502	Negative charged surface: 253.391	Volume: 361.5
Hydrophobic surface: 525.214	Hydrophilic surface: 93.679

Pharmacophoric Properties
Hydrogen bond donors: 0	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.