MMsINC Database Search


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MMsINC code: MMs00297529

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H28N2O3S/c1-21(2,3)17-9-11-18(12-10-17)27(24,25)23-15-13-22(14-16-23)19-7-5-6-8-20(19)26-4/h5-12H,13-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.643 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -5.23899	SlogP: 3.5036	Reactive groups: 0

Topological Properties
Globularity: 0.088557	Sterimol/B1: 2.88105	Sterimol/B2: 4.36774	Sterimol/B3: 5.17226
Sterimol/B4: 6.38343	Sterimol/L: 17.1952

Surface and Volume Properties
Accessible surface: 643.261	Positive charged surface: 436.715	Negative charged surface: 206.546	Volume: 380
Hydrophobic surface: 516.796	Hydrophilic surface: 126.465

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.