MMsINC Database Search


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MMsINC code: MMs01199871

Type: Neutral
Formula: C₂₀H₂₈N₂O₃S

SMILES:

S1CC(=O)N(C(CC(C)C)C(=O)N2CCOCC2)C1c1ccccc1C

InChI:

InChI=1/C20H28N2O3S/c1-14(2)12-17(19(24)21-8-10-25-11-9-21)22-18(23)13-26-20(22)16-7-5-4-6-15(16)3/h4-7,14,17,20H,8-13H2,1-3H3/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.917 kcal/mol

Physical Properties
Molecular Weight: 376.521 g/mol	logS: -4.83787	SlogP: 2.93802	Reactive groups: 0

Topological Properties
Globularity: 0.402654	Sterimol/B1: 3.50595	Sterimol/B2: 4.19779	Sterimol/B3: 6.07646
Sterimol/B4: 7.8819	Sterimol/L: 12.2259

Surface and Volume Properties
Accessible surface: 588.048	Positive charged surface: 406.425	Negative charged surface: 181.623	Volume: 365.875
Hydrophobic surface: 477.878	Hydrophilic surface: 110.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.