MMsINC Database Search


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

KEYORGANICS-ZINC04118430

MMsINC code: MMs02125103

Type: Ionized
Formula: C₂₃H₂₄ClO₃S-

SMILES:

Clc1ccc(cc1)CSC(CC(=O)c1ccc(cc1)C1CCCCC1)C(=O)[O-]

InChI:

InChI=1/C23H25ClO3S/c24-20-12-6-16(7-13-20)15-28-22(23(26)27)14-21(25)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,22H,1-5,14-15H2,(H,26,27)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2046 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.961 g/mol	logS: -8.27005	SlogP: 5.2788	Reactive groups: 0

Topological Properties
Globularity: 0.0538523	Sterimol/B1: 2.97078	Sterimol/B2: 4.77746	Sterimol/B3: 5.04418
Sterimol/B4: 6.86883	Sterimol/L: 20.5197

Surface and Volume Properties
Accessible surface: 708.49	Positive charged surface: 388.835	Negative charged surface: 319.655	Volume: 396.25
Hydrophobic surface: 580.693	Hydrophilic surface: 127.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02125102
KEYORGANICS-ZINC04118430