MMsINC Database Search


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

MMsINC code: MMs01537976

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₄S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C15H15ClN2O4S/c1-9-13(15(19)17-10-6-7-23(20,21)8-10)14(18-22-9)11-4-2-3-5-12(11)16/h2-5,10H,6-8H2,1H3,(H,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8814 kcal/mol

Physical Properties
Molecular Weight: 354.814 g/mol	logS: -4.082	SlogP: 2.22032	Reactive groups: 0

Topological Properties
Globularity: 0.146789	Sterimol/B1: 2.30617	Sterimol/B2: 3.39701	Sterimol/B3: 4.70707
Sterimol/B4: 10.1327	Sterimol/L: 12.4417

Surface and Volume Properties
Accessible surface: 545.838	Positive charged surface: 253.505	Negative charged surface: 292.332	Volume: 297.625
Hydrophobic surface: 421.124	Hydrophilic surface: 124.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.