MMsINC Database Search


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MMsINC code: MMs00203557

Type: Neutral
Formula: C₂₃H₂₆N₂O₃S

SMILES:

S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1nc2cc(ccc2cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.893 kcal/mol

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -6.04317	SlogP: 4.31981	Reactive groups: 0

Topological Properties
Globularity: 0.0506	Sterimol/B1: 1.969	Sterimol/B2: 3.71135	Sterimol/B3: 5.82252
Sterimol/B4: 9.57257	Sterimol/L: 22.2886

Surface and Volume Properties
Accessible surface: 746.55	Positive charged surface: 514.117	Negative charged surface: 227.123	Volume: 403.25
Hydrophobic surface: 637.363	Hydrophilic surface: 109.187

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.