MMsINC Database Search


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MMsINC code: MMs01151073

Type: Neutral
Formula: C₂₀H₂₈N₂O₃S₂

SMILES:

s1ccc(C)c1CN(Cc1ccccc1)C(=O)CN(S(=O)(=O)C)CC(C)C

InChI:

InChI=1/C20H28N2O3S2/c1-16(2)12-22(27(4,24)25)15-20(23)21(13-18-8-6-5-7-9-18)14-19-17(3)10-11-26-19/h5-11,16H,12-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.473 kcal/mol

Physical Properties
Molecular Weight: 408.587 g/mol	logS: -3.77485	SlogP: 4.03572	Reactive groups: 0

Topological Properties
Globularity: 0.203801	Sterimol/B1: 2.29899	Sterimol/B2: 3.47938	Sterimol/B3: 5.95937
Sterimol/B4: 10.6052	Sterimol/L: 13.1864

Surface and Volume Properties
Accessible surface: 640.046	Positive charged surface: 365.101	Negative charged surface: 274.944	Volume: 391.5
Hydrophobic surface: 537.971	Hydrophilic surface: 102.075

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.