MMsINC Database Search


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MMsINC code: MMs01996380

Type: Neutral
Formula: C₂₃H₃₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C23H30N2O3S/c1-18(2)16-23(26)24-21-8-10-22(11-9-21)29(27,28)25-14-12-20(13-15-25)17-19-6-4-3-5-7-19/h3-11,18,20H,12-17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1675 kcal/mol

Physical Properties
Molecular Weight: 414.57 g/mol	logS: -5.51163	SlogP: 4.31457	Reactive groups: 0

Topological Properties
Globularity: 0.0506313	Sterimol/B1: 2.8283	Sterimol/B2: 3.73397	Sterimol/B3: 5.76939
Sterimol/B4: 6.05031	Sterimol/L: 21.5968

Surface and Volume Properties
Accessible surface: 711.388	Positive charged surface: 458.785	Negative charged surface: 252.603	Volume: 407.25
Hydrophobic surface: 582.459	Hydrophilic surface: 128.929

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.