MMsINC Database Search


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MMsINC code: MMs02024620

Type: Neutral
Formula: C₂₃H₂₆N₂O₃S

SMILES:

s1cc(nc1-c1ccc(OC)cc1)CCNC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C23H26N2O3S/c1-3-4-15-28-21-11-5-17(6-12-21)22(26)24-14-13-19-16-29-23(25-19)18-7-9-20(27-2)10-8-18/h5-12,16H,3-4,13-15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4794 kcal/mol

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -6.21355	SlogP: 4.97007	Reactive groups: 0

Topological Properties
Globularity: 0.0244641	Sterimol/B1: 2.4697	Sterimol/B2: 4.92354	Sterimol/B3: 5.3284
Sterimol/B4: 6.22233	Sterimol/L: 24.4863

Surface and Volume Properties
Accessible surface: 763.623	Positive charged surface: 495.248	Negative charged surface: 268.375	Volume: 403
Hydrophobic surface: 667.801	Hydrophilic surface: 95.822

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

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Ions/Tautomers related molecules: no related molecules available.