MMsINC Database Search


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MMsINC code: MMs03038499

Type: Neutral
Formula: C₂₃H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c([nH]c(-c3ccc(cc3)C(C)(C)C)c2C=O)cc1

InChI:

InChI=1/C23H28N2O3S/c1-6-25(7-2)29(27,28)18-12-13-21-19(14-18)20(15-26)22(24-21)16-8-10-17(11-9-16)23(3,4)5/h8-15,24H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2198 kcal/mol

Physical Properties
Molecular Weight: 412.554 g/mol	logS: -6.66363	SlogP: 4.9754	Reactive groups: 1

Topological Properties
Globularity: 0.0485783	Sterimol/B1: 2.46359	Sterimol/B2: 2.5141	Sterimol/B3: 5.43609
Sterimol/B4: 6.86028	Sterimol/L: 20.085

Surface and Volume Properties
Accessible surface: 673.341	Positive charged surface: 414.118	Negative charged surface: 255.17	Volume: 401
Hydrophobic surface: 464.603	Hydrophilic surface: 208.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.