MMsINC Database Search


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

MMsINC code: MMs00832486

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1ccccc1NC(=O)CSc1oc2c(n1)cccc2

InChI:

InChI=1/C15H11ClN2O2S/c16-10-5-1-2-6-11(10)17-14(19)9-21-15-18-12-7-3-4-8-13(12)20-15/h1-8H,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.408 kcal/mol

Physical Properties
Molecular Weight: 318.784 g/mol	logS: -6.36875	SlogP: 4.212	Reactive groups: 0

Topological Properties
Globularity: 0.00838005	Sterimol/B1: 2.62846	Sterimol/B2: 2.64747	Sterimol/B3: 3.72047
Sterimol/B4: 5.02566	Sterimol/L: 18.5295

Surface and Volume Properties
Accessible surface: 548.433	Positive charged surface: 263.089	Negative charged surface: 285.344	Volume: 276.875
Hydrophobic surface: 427.725	Hydrophilic surface: 120.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.