MMsINC Database Search


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

MMsINC code: MMs00665868

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₄S-

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)c1cc(OC(C)C)ccc1)C(=O)[O-]

InChI:

InChI=1/C18H17ClN2O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)21-18(26)20-15-9-12(17(23)24)6-7-14(15)19/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7103 kcal/mol

Physical Properties
Molecular Weight: 391.855 g/mol	logS: -6.4873	SlogP: 2.6175	Reactive groups: 0

Topological Properties
Globularity: 0.0403186	Sterimol/B1: 2.12806	Sterimol/B2: 3.31051	Sterimol/B3: 6.15722
Sterimol/B4: 7.02551	Sterimol/L: 19.2738

Surface and Volume Properties
Accessible surface: 658.325	Positive charged surface: 297.87	Negative charged surface: 360.456	Volume: 345.375
Hydrophobic surface: 415.237	Hydrophilic surface: 243.088

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00665867
CHEMBRIDGE-ZINC01126399