MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03070387

Type: Ionized
Formula: C₂₃H₂₄NO₃S-

SMILES:

S(C)c1ccc(cc1)-c1[nH]c2c(cc(OC3CCCCC3)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C23H25NO3S/c1-28-18-10-7-15(8-11-18)23-20(14-22(25)26)19-13-17(9-12-21(19)24-23)27-16-5-3-2-4-6-16/h7-13,16,24H,2-6,14H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3306 kcal/mol

Physical Properties
Molecular Weight: 394.515 g/mol	logS: -6.9042	SlogP: 4.56067	Reactive groups: 0

Topological Properties
Globularity: 0.035089	Sterimol/B1: 2.49721	Sterimol/B2: 3.03327	Sterimol/B3: 3.67108
Sterimol/B4: 7.61324	Sterimol/L: 19.6761

Surface and Volume Properties
Accessible surface: 663.023	Positive charged surface: 397.933	Negative charged surface: 261.121	Volume: 383.25
Hydrophobic surface: 533.419	Hydrophilic surface: 129.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03070386
PUBCHEM-ZINC03752666