MMsINC Database Search


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MMsINC code: MMs02051639

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

s1c(nc(C)c1CCNC(=O)C(=O)Nc1ccc(cc1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C22H23N3O3S/c1-14-4-8-17(9-5-14)25-21(27)20(26)23-13-12-19-15(2)24-22(29-19)16-6-10-18(28-3)11-7-16/h4-11H,12-13H2,1-3H3,(H,23,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.606 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -6.13481	SlogP: 3.73291	Reactive groups: 0

Topological Properties
Globularity: 0.016186	Sterimol/B1: 3.05767	Sterimol/B2: 3.69016	Sterimol/B3: 4.03856
Sterimol/B4: 5.85	Sterimol/L: 25.2543

Surface and Volume Properties
Accessible surface: 740.504	Positive charged surface: 466.015	Negative charged surface: 274.489	Volume: 390.375
Hydrophobic surface: 615.11	Hydrophilic surface: 125.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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.