MMsINC Database Search


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MMsINC code: MMs00225664

Type: Neutral
Formula: C₂₃H₂₆N₂O₃S

SMILES:

S(CC(=O)Nc1c(cccc1C)CC)c1nc2cc(OC)c(OC)cc2cc1C

InChI:

InChI=1/C23H26N2O3S/c1-6-16-9-7-8-14(2)22(16)25-21(26)13-29-23-15(3)10-17-11-19(27-4)20(28-5)12-18(17)24-23/h7-12H,6,13H2,1-5H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.685 kcal/mol

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -6.3999	SlogP: 5.16201	Reactive groups: 0

Topological Properties
Globularity: 0.0850391	Sterimol/B1: 2.42341	Sterimol/B2: 6.22507	Sterimol/B3: 6.45109
Sterimol/B4: 7.99513	Sterimol/L: 20.4844

Surface and Volume Properties
Accessible surface: 721.314	Positive charged surface: 488.95	Negative charged surface: 226.422	Volume: 402.5
Hydrophobic surface: 611.222	Hydrophilic surface: 110.092

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.