MMsINC Database Search


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MMsINC code: MMs00288872

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C22H23N3O3S/c1-3-4-13-25-21(28)18-7-5-6-8-19(18)24-22(25)29-14-20(27)23-17-11-9-16(10-12-17)15(2)26/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6727 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -6.4862	SlogP: 4.5045	Reactive groups: 0

Topological Properties
Globularity: 0.0353038	Sterimol/B1: 2.17025	Sterimol/B2: 2.54583	Sterimol/B3: 4.67405
Sterimol/B4: 11.7451	Sterimol/L: 19.6145

Surface and Volume Properties
Accessible surface: 709.08	Positive charged surface: 434.351	Negative charged surface: 274.729	Volume: 389.5
Hydrophobic surface: 541.761	Hydrophilic surface: 167.319

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.