MMsINC Database Search


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MMsINC code: MMs02764664

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1oc2c(n1)cc(cc2)C)c1ccc(cc1)C

InChI:

InChI=1/C21H18N2O3S/c1-14-3-10-18(11-4-14)27(24,25)23-17-8-6-16(7-9-17)21-22-19-13-15(2)5-12-20(19)26-21/h3-13,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.072 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -7.31023	SlogP: 4.91244	Reactive groups: 0

Topological Properties
Globularity: 0.0552001	Sterimol/B1: 2.01824	Sterimol/B2: 3.12301	Sterimol/B3: 4.02535
Sterimol/B4: 8.64138	Sterimol/L: 17.9143

Surface and Volume Properties
Accessible surface: 642.558	Positive charged surface: 359.564	Negative charged surface: 282.994	Volume: 350.25
Hydrophobic surface: 519.732	Hydrophilic surface: 122.826

Pharmacophoric Properties
Hydrogen bond donors: 1	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.