MMsINC Database Search


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MMsINC code: MMs00405459

Type: Neutral
Formula: C₂₂H₂₆N₂O₄S

SMILES:

s1c(ccc1C)C(=O)N(CC(=O)NC1CCCC1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C22H26N2O4S/c1-3-28-22(27)16-9-11-18(12-10-16)24(21(26)19-13-8-15(2)29-19)14-20(25)23-17-6-4-5-7-17/h8-13,17H,3-7,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.532 kcal/mol

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -5.20637	SlogP: 3.93882	Reactive groups: 0

Topological Properties
Globularity: 0.0722146	Sterimol/B1: 2.06374	Sterimol/B2: 5.92849	Sterimol/B3: 6.04484
Sterimol/B4: 7.15121	Sterimol/L: 18.3721

Surface and Volume Properties
Accessible surface: 705.521	Positive charged surface: 463.165	Negative charged surface: 242.356	Volume: 393.625
Hydrophobic surface: 587.673	Hydrophilic surface: 117.848

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.