MMsINC Database Search


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

MMsINC code: MMs00814140

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃S₂

SMILES:

Clc1ccc(N2C(=O)/C(/N(CC(OC)=O)C2=S)=C\c2sccc2)cc1

InChI:

InChI=1/C17H13ClN2O3S2/c1-23-15(21)10-19-14(9-13-3-2-8-25-13)16(22)20(17(19)24)12-6-4-11(18)5-7-12/h2-9H,10H2,1H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.605 kcal/mol

Physical Properties
Molecular Weight: 392.887 g/mol	logS: -6.51266	SlogP: 3.5491	Reactive groups: 1

Topological Properties
Globularity: 0.0584561	Sterimol/B1: 2.29203	Sterimol/B2: 3.3912	Sterimol/B3: 4.47017
Sterimol/B4: 7.48508	Sterimol/L: 17.09

Surface and Volume Properties
Accessible surface: 583.963	Positive charged surface: 273.189	Negative charged surface: 310.774	Volume: 330.5
Hydrophobic surface: 456.813	Hydrophilic surface: 127.15

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.