MMsINC Database Search


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MMsINC code: MMs01180532

Type: Neutral
Formula: C₂₀H₂₈N₂O₃S₂

SMILES:

s1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(S(=O)(=O)C)C(CC)C

InChI:

InChI=1/C20H28N2O3S2/c1-5-16(2)22(27(4,24)25)15-20(23)21(13-18-9-7-6-8-10-18)14-19-12-11-17(3)26-19/h6-12,16H,5,13-15H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9828 kcal/mol

Physical Properties
Molecular Weight: 408.587 g/mol	logS: -4.05321	SlogP: 4.17822	Reactive groups: 0

Topological Properties
Globularity: 0.137581	Sterimol/B1: 3.22329	Sterimol/B2: 5.41941	Sterimol/B3: 5.41996
Sterimol/B4: 8.24054	Sterimol/L: 15.0187

Surface and Volume Properties
Accessible surface: 644.078	Positive charged surface: 366.597	Negative charged surface: 277.48	Volume: 390.375
Hydrophobic surface: 539.513	Hydrophilic surface: 104.565

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.