MMsINC Database Search


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MMsINC code: MMs01370745

Type: Neutral
Formula: C₂₄H₂₅N₂O₃S+

SMILES:

S\C(\Nc1ccc(cc1)C)=C(/[n+]1cc(ccc1)C)\C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C24H24N2O3S/c1-16-7-10-19(11-8-16)25-24(30)22(26-13-5-6-17(2)15-26)23(27)18-9-12-20(28-3)21(14-18)29-4/h5-15H,1-4H3,(H-,25,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.586 kcal/mol

Physical Properties
Molecular Weight: 421.541 g/mol	logS: -6.1029	SlogP: 4.65904	Reactive groups: 1

Topological Properties
Globularity: 0.187153	Sterimol/B1: 2.72076	Sterimol/B2: 4.27282	Sterimol/B3: 5.64164
Sterimol/B4: 9.0941	Sterimol/L: 17.3601

Surface and Volume Properties
Accessible surface: 721.619	Positive charged surface: 469.862	Negative charged surface: 251.757	Volume: 407.75
Hydrophobic surface: 627.085	Hydrophilic surface: 94.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.