MMsINC Database Search


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MMsINC code: MMs02555401

Type: Neutral
Formula: C₂₀H₁₅NO₃S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H15NO3S/c22-19-13-12-18(16-9-3-4-10-17(16)19)21-25(23,24)20-11-5-7-14-6-1-2-8-15(14)20/h1-13,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4747 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -6.44053	SlogP: 4.4994	Reactive groups: 0

Topological Properties
Globularity: 0.147023	Sterimol/B1: 2.27372	Sterimol/B2: 3.24114	Sterimol/B3: 6.3176
Sterimol/B4: 6.64299	Sterimol/L: 14.4654

Surface and Volume Properties
Accessible surface: 545.103	Positive charged surface: 260.43	Negative charged surface: 266.751	Volume: 309.625
Hydrophobic surface: 432.24	Hydrophilic surface: 112.863

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.