MMsINC Database Search


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MMsINC code: MMs00177334

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccccc1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C22H28N2O4S/c1-17-16-20(8-9-21(17)28-2)29(26,27)24-14-11-19(12-15-24)22(25)23-13-10-18-6-4-3-5-7-18/h3-9,16,19H,10-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0674 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -3.82009	SlogP: 2.76319	Reactive groups: 0

Topological Properties
Globularity: 0.0959768	Sterimol/B1: 2.19302	Sterimol/B2: 3.85783	Sterimol/B3: 6.18773
Sterimol/B4: 8.13634	Sterimol/L: 17.8031

Surface and Volume Properties
Accessible surface: 711.257	Positive charged surface: 474.892	Negative charged surface: 236.365	Volume: 399.5
Hydrophobic surface: 608.487	Hydrophilic surface: 102.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.