MMsINC Database Search


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MMsINC code: MMs01048818

Type: Neutral
Formula: C₂₃H₂₇N₃O₂S

SMILES:

S(CC(=O)N(C)c1ccccc1)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C23H27N3O2S/c1-4-25(5-2)22(27)16-26-15-21(19-13-9-10-14-20(19)26)29-17-23(28)24(3)18-11-7-6-8-12-18/h6-15H,4-5,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1008 kcal/mol

Physical Properties
Molecular Weight: 409.554 g/mol	logS: -5.20163	SlogP: 4.5312	Reactive groups: 0

Topological Properties
Globularity: 0.0561598	Sterimol/B1: 2.27849	Sterimol/B2: 2.45309	Sterimol/B3: 5.74925
Sterimol/B4: 10.8198	Sterimol/L: 19.7682

Surface and Volume Properties
Accessible surface: 721.759	Positive charged surface: 447.636	Negative charged surface: 268.108	Volume: 407.875
Hydrophobic surface: 593.296	Hydrophilic surface: 128.463

Pharmacophoric Properties
Hydrogen bond donors: 0	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.