MMsINC Database Search


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MMsINC code: MMs00210484

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H24N2O3S/c1-19-7-13-23(14-8-19)30(28,29)26-17-15-25(16-18-26)24(27)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-14H,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.244 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -6.18206	SlogP: 3.80872	Reactive groups: 0

Topological Properties
Globularity: 0.070169	Sterimol/B1: 2.4369	Sterimol/B2: 3.29724	Sterimol/B3: 5.60024
Sterimol/B4: 8.16182	Sterimol/L: 20.3294

Surface and Volume Properties
Accessible surface: 683.526	Positive charged surface: 378.669	Negative charged surface: 295.658	Volume: 398.875
Hydrophobic surface: 597.051	Hydrophilic surface: 86.475

Pharmacophoric Properties
Hydrogen bond donors: 0	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.