MMsINC Database Search


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MMsINC code: MMs01568806

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1454 kcal/mol

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

Topological Properties
Globularity: 0.0413705	Sterimol/B1: 2.55976	Sterimol/B2: 2.75663	Sterimol/B3: 4.82473
Sterimol/B4: 9.39662	Sterimol/L: 19.8474

Surface and Volume Properties
Accessible surface: 690.582	Positive charged surface: 401.683	Negative charged surface: 288.899	Volume: 386.125
Hydrophobic surface: 511.333	Hydrophilic surface: 179.249

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.