MMsINC Database Search


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MMsINC code: MMs00162917

Type: Neutral
Formula: C₂₂H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H27N3O5S/c1-16-3-9-20(10-4-16)31(28,29)25(18-5-7-19(30-2)8-6-18)15-21(26)24-13-11-17(12-14-24)22(23)27/h3-10,17H,11-15H2,1-2H3,(H2,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6857 kcal/mol

Physical Properties
Molecular Weight: 445.54 g/mol	logS: -4.3006	SlogP: 1.92282	Reactive groups: 0

Topological Properties
Globularity: 0.109336	Sterimol/B1: 2.24651	Sterimol/B2: 2.90104	Sterimol/B3: 5.40157
Sterimol/B4: 12.4262	Sterimol/L: 16.2498

Surface and Volume Properties
Accessible surface: 707.681	Positive charged surface: 472.083	Negative charged surface: 235.598	Volume: 408.25
Hydrophobic surface: 536.905	Hydrophilic surface: 170.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.