MMsINC Database Search


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MMsINC code: MMs03229360

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCCc1c2c(n(c1)CC)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O3S/c1-3-22-15-16(19-8-4-5-9-20(19)22)7-6-14-21-26(23,24)18-12-10-17(25-2)11-13-18/h4-5,8-13,15,21H,3,6-7,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5812 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -3.8155	SlogP: 3.84727	Reactive groups: 0

Topological Properties
Globularity: 0.0817657	Sterimol/B1: 2.33348	Sterimol/B2: 4.37991	Sterimol/B3: 6.11097
Sterimol/B4: 6.37389	Sterimol/L: 18.5503

Surface and Volume Properties
Accessible surface: 654.518	Positive charged surface: 420.913	Negative charged surface: 229.88	Volume: 358.75
Hydrophobic surface: 530.609	Hydrophilic surface: 123.909

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.