MMsINC Database Search


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MMsINC code: MMs01568807

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(C(C(=O)Nc1ccc(cc1)C(=O)C)C)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C22H23N3O3S/c1-13(2)25-21(28)18-7-5-6-8-19(18)24-22(25)29-15(4)20(27)23-17-11-9-16(10-12-17)14(3)26/h5-13,15H,1-4H3,(H,23,27)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0868 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -6.42363	SlogP: 4.5013	Reactive groups: 0

Topological Properties
Globularity: 0.031167	Sterimol/B1: 2.34251	Sterimol/B2: 2.55129	Sterimol/B3: 5.05732
Sterimol/B4: 9.32269	Sterimol/L: 19.6968

Surface and Volume Properties
Accessible surface: 687.148	Positive charged surface: 398.827	Negative charged surface: 288.322	Volume: 383.5
Hydrophobic surface: 511.606	Hydrophilic surface: 175.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.