MMsINC Database Search


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MMsINC code: MMs00513521

Type: Neutral
Formula: C₂₄H₂₁NO₃S

SMILES:

S(=O)(=O)(NC(c1ccc(OC)cc1)c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C24H21NO3S/c1-28-22-14-11-20(12-15-22)24(19-8-3-2-4-9-19)25-29(26,27)23-16-13-18-7-5-6-10-21(18)17-23/h2-17,24-25H,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.634 kcal/mol

Physical Properties
Molecular Weight: 403.502 g/mol	logS: -6.68692	SlogP: 5.0118	Reactive groups: 0

Topological Properties
Globularity: 0.203926	Sterimol/B1: 2.41983	Sterimol/B2: 3.97739	Sterimol/B3: 5.71961
Sterimol/B4: 10.9424	Sterimol/L: 14.918

Surface and Volume Properties
Accessible surface: 662.403	Positive charged surface: 358.241	Negative charged surface: 296.383	Volume: 381.375
Hydrophobic surface: 586.994	Hydrophilic surface: 75.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.