MMsINC Database Search


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MMsINC code: MMs02749133

Type: Neutral
Formula: C₂₂H₃₀N₂O₄S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C22H30N2O4S/c1-17(2)16-24-29(26,27)21-11-6-18(7-12-21)8-13-22(25)23-15-14-19-4-9-20(28-3)10-5-19/h4-7,9-12,17,24H,8,13-16H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5829 kcal/mol

Physical Properties
Molecular Weight: 418.558 g/mol	logS: -3.92288	SlogP: 2.92094	Reactive groups: 0

Topological Properties
Globularity: 0.0199104	Sterimol/B1: 1.969	Sterimol/B2: 2.57541	Sterimol/B3: 4.78644
Sterimol/B4: 7.39663	Sterimol/L: 25.6977

Surface and Volume Properties
Accessible surface: 757.239	Positive charged surface: 499.303	Negative charged surface: 257.935	Volume: 412.125
Hydrophobic surface: 581.286	Hydrophilic surface: 175.953

Pharmacophoric Properties
Hydrogen bond donors: 2	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.