MMsINC Database Search


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MMsINC code: MMs01998416

Type: Neutral
Formula: C₂₀H₂₈N₂O₃S

SMILES:

S1C(CC)C(=O)N(CC(=O)Nc2ccc(cc2)CCCC)C(=O)C1CC

InChI:

InChI=1/C20H28N2O3S/c1-4-7-8-14-9-11-15(12-10-14)21-18(23)13-22-19(24)16(5-2)26-17(6-3)20(22)25/h9-12,16-17H,4-8,13H2,1-3H3,(H,21,23)/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7447 kcal/mol

Physical Properties
Molecular Weight: 376.521 g/mol	logS: -6.25912	SlogP: 3.62687	Reactive groups: 0

Topological Properties
Globularity: 0.0553535	Sterimol/B1: 3.95032	Sterimol/B2: 4.37386	Sterimol/B3: 4.57481
Sterimol/B4: 6.06567	Sterimol/L: 19.9964

Surface and Volume Properties
Accessible surface: 688.847	Positive charged surface: 468.082	Negative charged surface: 220.764	Volume: 371.375
Hydrophobic surface: 515.568	Hydrophilic surface: 173.279

Pharmacophoric Properties
Hydrogen bond donors: 1	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.