MMsINC Database Search


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MMsINC code: MMs03177840

Type: Neutral
Formula: C₂₂H₃₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCC=1CCCCC=1)c1ccc(OCC)cc1

InChI:

InChI=1/C22H32N2O4S/c1-2-28-20-8-10-21(11-9-20)29(26,27)24-16-13-19(14-17-24)22(25)23-15-12-18-6-4-3-5-7-18/h6,8-11,19H,2-5,7,12-17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.113 kcal/mol

Physical Properties
Molecular Weight: 420.574 g/mol	logS: -4.12481	SlogP: 3.4927	Reactive groups: 0

Topological Properties
Globularity: 0.0638929	Sterimol/B1: 1.969	Sterimol/B2: 3.75781	Sterimol/B3: 4.49394
Sterimol/B4: 10.8171	Sterimol/L: 18.0864

Surface and Volume Properties
Accessible surface: 730.893	Positive charged surface: 515.585	Negative charged surface: 215.308	Volume: 411.25
Hydrophobic surface: 593.679	Hydrophilic surface: 137.214

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.