MMsINC Database Search


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

MMsINC code: MMs00887982

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄S

SMILES:

Clc1ccccc1C(=O)NC1C2SCC(C)=C(N2C1=O)C(O)=O

InChI:

InChI=1/C15H13ClN2O4S/c1-7-6-23-14-10(13(20)18(14)11(7)15(21)22)17-12(19)8-4-2-3-5-9(8)16/h2-5,10,14H,6H2,1H3,(H,17,19)(H,21,22)/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.337 kcal/mol

Physical Properties
Molecular Weight: 352.798 g/mol	logS: -4.08633	SlogP: 1.7121	Reactive groups: 0

Topological Properties
Globularity: 0.095463	Sterimol/B1: 3.06625	Sterimol/B2: 3.84444	Sterimol/B3: 4.16976
Sterimol/B4: 5.86248	Sterimol/L: 15.1938

Surface and Volume Properties
Accessible surface: 536.866	Positive charged surface: 250.543	Negative charged surface: 251.172	Volume: 292.5
Hydrophobic surface: 347.391	Hydrophilic surface: 189.475

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00887983
CHEMDIV-ZINC02786024