MMsINC Database Search


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MMsINC code: MMs00398736

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S1CC(CC1=O)C(=O)N(CC(=O)NCCc1ccccc1)C1CCCC1

InChI:

InChI=1/C20H26N2O3S/c23-18(21-11-10-15-6-2-1-3-7-15)13-22(17-8-4-5-9-17)20(25)16-12-19(24)26-14-16/h1-3,6-7,16-17H,4-5,8-14H2,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.351 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -3.78141	SlogP: 2.39617	Reactive groups: 0

Topological Properties
Globularity: 0.0868843	Sterimol/B1: 3.32593	Sterimol/B2: 4.86531	Sterimol/B3: 4.92343
Sterimol/B4: 6.82018	Sterimol/L: 17.6831

Surface and Volume Properties
Accessible surface: 638.872	Positive charged surface: 392.404	Negative charged surface: 246.468	Volume: 360
Hydrophobic surface: 481.678	Hydrophilic surface: 157.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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.