MMsINC Database Search


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

MMsINC code: MMs00516830

Type: Neutral
Formula: C₁₈H₁₈ClNO₃S

SMILES:

Clc1ccc(cc1)C(=O)CSc1nc(cc(C)c1C(OCC)=O)C

InChI:

InChI=1/C18H18ClNO3S/c1-4-23-18(22)16-11(2)9-12(3)20-17(16)24-10-15(21)13-5-7-14(19)8-6-13/h5-9H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7132 kcal/mol

Physical Properties
Molecular Weight: 363.865 g/mol	logS: -5.78919	SlogP: 4.50354	Reactive groups: 0

Topological Properties
Globularity: 0.0311258	Sterimol/B1: 2.09242	Sterimol/B2: 2.41834	Sterimol/B3: 4.77533
Sterimol/B4: 10.0661	Sterimol/L: 17.1434

Surface and Volume Properties
Accessible surface: 632.372	Positive charged surface: 339.178	Negative charged surface: 293.194	Volume: 333.5
Hydrophobic surface: 515.362	Hydrophilic surface: 117.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.