MMsINC Database Search


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MMsINC code: MMs01497681

Type: Tautomer
Formula: C₂₃H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1c(cccc1C)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C23H31N3O3S/c1-17(2)21-7-5-6-19(4)23(21)24-22(27)16-25-12-14-26(15-13-25)30(28,29)20-10-8-18(3)9-11-20/h5-11,17H,12-16H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.536 kcal/mol

Physical Properties
Molecular Weight: 429.585 g/mol	logS: -5.1669	SlogP: 3.37184	Reactive groups: 0

Topological Properties
Globularity: 0.0851053	Sterimol/B1: 2.26122	Sterimol/B2: 4.36885	Sterimol/B3: 5.68487
Sterimol/B4: 6.87976	Sterimol/L: 20.1691

Surface and Volume Properties
Accessible surface: 716.34	Positive charged surface: 466.117	Negative charged surface: 250.223	Volume: 417.875
Hydrophobic surface: 595.517	Hydrophilic surface: 120.823

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

search links for this molecule:

Parent related molecule:

MMs01497680
ENAMINE-ZINC03538987