MMsINC Database Search


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MMsINC code: MMs00856034

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H24N2O3S/c1-16(23)21-19-7-9-20(10-8-19)26(24,25)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7968 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.27942	SlogP: 3.28837	Reactive groups: 0

Topological Properties
Globularity: 0.0658466	Sterimol/B1: 3.244	Sterimol/B2: 3.31157	Sterimol/B3: 5.16942
Sterimol/B4: 6.64672	Sterimol/L: 18.9767

Surface and Volume Properties
Accessible surface: 632.495	Positive charged surface: 385.446	Negative charged surface: 247.049	Volume: 356.375
Hydrophobic surface: 527.048	Hydrophilic surface: 105.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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.