MMsINC Database Search


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MMsINC code: MMs01048824

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2

InChI:

InChI=1/C22H23N3O2S/c26-21(23-17-8-2-1-3-9-17)16-28-20-14-25(19-11-5-4-10-18(19)20)15-22(27)24-12-6-7-13-24/h1-5,8-11,14H,6-7,12-13,15-16H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9384 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -5.20558	SlogP: 4.2609	Reactive groups: 0

Topological Properties
Globularity: 0.0278197	Sterimol/B1: 3.34293	Sterimol/B2: 3.37968	Sterimol/B3: 4.38996
Sterimol/B4: 8.65888	Sterimol/L: 20.0557

Surface and Volume Properties
Accessible surface: 697.696	Positive charged surface: 439.073	Negative charged surface: 253.238	Volume: 382.5
Hydrophobic surface: 590.115	Hydrophilic surface: 107.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.