MMsINC Database Search


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MMsINC code: MMs01161554

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)C)CCC)c1ccccc1C

InChI:

InChI=1/C21H26N2O2S/c1-4-11-22(16(3)24)14-20(25)23-12-9-19-18(10-13-26-19)21(23)17-8-6-5-7-15(17)2/h5-8,10,13,21H,4,9,11-12,14H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9434 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -4.2603	SlogP: 3.88459	Reactive groups: 0

Topological Properties
Globularity: 0.117491	Sterimol/B1: 3.29841	Sterimol/B2: 4.26857	Sterimol/B3: 5.08337
Sterimol/B4: 6.6912	Sterimol/L: 15.3649

Surface and Volume Properties
Accessible surface: 613.378	Positive charged surface: 365.508	Negative charged surface: 247.869	Volume: 366.75
Hydrophobic surface: 542.61	Hydrophilic surface: 70.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.