MMsINC Database Search


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MMsINC code: MMs02788073

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1oc2c(n1)cc(cc2C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4292 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -6.99678	SlogP: 4.91244	Reactive groups: 0

Topological Properties
Globularity: 0.105742	Sterimol/B1: 2.63376	Sterimol/B2: 3.94526	Sterimol/B3: 5.12549
Sterimol/B4: 6.27895	Sterimol/L: 17.5343

Surface and Volume Properties
Accessible surface: 633.143	Positive charged surface: 352.757	Negative charged surface: 280.386	Volume: 347.5
Hydrophobic surface: 518.132	Hydrophilic surface: 115.011

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.