MMsINC Database Search


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MMsINC code: MMs01656954

Type: Neutral
Formula: C₂₃H₂₆N₂O₃S

SMILES:

s1c2cc(C)c(cc2nc1\C=C\c1cc(OCC)c(OCC(=O)N(C)C)cc1)C

InChI:

InChI=1/C23H26N2O3S/c1-6-27-20-13-17(7-9-19(20)28-14-23(26)25(4)5)8-10-22-24-18-11-15(2)16(3)12-21(18)29-22/h7-13H,6,14H2,1-5H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.442 kcal/mol

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -5.59148	SlogP: 4.94924	Reactive groups: 0

Topological Properties
Globularity: 0.00555332	Sterimol/B1: 2.45044	Sterimol/B2: 2.51342	Sterimol/B3: 2.515
Sterimol/B4: 10.8103	Sterimol/L: 22.3169

Surface and Volume Properties
Accessible surface: 750.084	Positive charged surface: 492.238	Negative charged surface: 257.846	Volume: 404.75
Hydrophobic surface: 648.89	Hydrophilic surface: 101.194

Pharmacophoric Properties
Hydrogen bond donors: 0	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.