MMsINC Database Search


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MMsINC code: MMs02735738

Type: Neutral
Formula: C₂₅H₃₀N₂O₃S₂

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CN(S(=O)(=O)c1ccc(cc1)C)C(C)(C)C

InChI:

InChI=1/C25H30N2O3S2/c1-20-12-14-23(15-13-20)32(29,30)27(25(2,3)4)19-24(28)26(18-22-11-8-16-31-22)17-21-9-6-5-7-10-21/h5-16H,17-19H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.756 kcal/mol

Physical Properties
Molecular Weight: 470.658 g/mol	logS: -6.16304	SlogP: 5.60752	Reactive groups: 0

Topological Properties
Globularity: 0.0811258	Sterimol/B1: 2.4343	Sterimol/B2: 5.40701	Sterimol/B3: 6.30812
Sterimol/B4: 6.74839	Sterimol/L: 17.7099

Surface and Volume Properties
Accessible surface: 701.412	Positive charged surface: 388.36	Negative charged surface: 313.052	Volume: 448
Hydrophobic surface: 600.413	Hydrophilic surface: 100.999

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.