MMsINC Database Search


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MMsINC code: MMs02374960

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC1c2c(Oc3c1cccc3)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H18N2O4S/c1-14(24)22-15-10-12-16(13-11-15)28(25,26)23-21-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)21/h2-13,21,23H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5842 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -5.51706	SlogP: 3.9141	Reactive groups: 0

Topological Properties
Globularity: 0.0783395	Sterimol/B1: 2.705	Sterimol/B2: 5.5102	Sterimol/B3: 5.69218
Sterimol/B4: 6.54888	Sterimol/L: 17.4743

Surface and Volume Properties
Accessible surface: 612.89	Positive charged surface: 326.043	Negative charged surface: 286.847	Volume: 351.375
Hydrophobic surface: 492.291	Hydrophilic surface: 120.599

Pharmacophoric Properties
Hydrogen bond donors: 2	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.