MMsINC Database Search


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MMsINC code: MMs00244133

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)C)c1ncc(n1CCC)-c1ccc(OC)cc1

InChI:

InChI=1/C23H25N3O3S/c1-4-12-26-21(17-8-10-20(29-3)11-9-17)14-24-23(26)30-15-22(28)25-19-7-5-6-18(13-19)16(2)27/h5-11,13-14H,4,12,15H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.068 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -6.78949	SlogP: 5.1685	Reactive groups: 0

Topological Properties
Globularity: 0.0249972	Sterimol/B1: 1.969	Sterimol/B2: 2.49226	Sterimol/B3: 4.76647
Sterimol/B4: 8.19454	Sterimol/L: 22.8697

Surface and Volume Properties
Accessible surface: 734.082	Positive charged surface: 477.273	Negative charged surface: 256.809	Volume: 410
Hydrophobic surface: 572.885	Hydrophilic surface: 161.197

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.