MMsINC Database Search


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

MMsINC code: MMs01309337

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)\C=C\1/SC(=O)N(CCN)C/1=O

InChI:

InChI=1/C12H11ClN2O2S/c13-9-3-1-8(2-4-9)7-10-11(16)15(6-5-14)12(17)18-10/h1-4,7H,5-6,14H2/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8696 kcal/mol

Physical Properties
Molecular Weight: 282.751 g/mol	logS: -3.41032	SlogP: 2.335	Reactive groups: 0

Topological Properties
Globularity: 0.0279528	Sterimol/B1: 2.54381	Sterimol/B2: 2.76914	Sterimol/B3: 3.07213
Sterimol/B4: 5.83992	Sterimol/L: 16.4705

Surface and Volume Properties
Accessible surface: 476.882	Positive charged surface: 235.375	Negative charged surface: 241.507	Volume: 240.5
Hydrophobic surface: 304.586	Hydrophilic surface: 172.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.