MMsINC Database Search


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

MMsINC code: MMs01571338

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₃S

SMILES:

Clc1ccc(\N=C\c2cccnc2)cc1S(=O)(=O)N1CCOCC1

InChI:

InChI=1/C16H16ClN3O3S/c17-15-4-3-14(19-12-13-2-1-5-18-11-13)10-16(15)24(21,22)20-6-8-23-9-7-20/h1-5,10-12H,6-9H2/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3088 kcal/mol

Physical Properties
Molecular Weight: 365.841 g/mol	logS: -2.99081	SlogP: 2.5065	Reactive groups: 0

Topological Properties
Globularity: 0.0302761	Sterimol/B1: 3.22146	Sterimol/B2: 3.8592	Sterimol/B3: 4.20983
Sterimol/B4: 5.23292	Sterimol/L: 17.8636

Surface and Volume Properties
Accessible surface: 571.784	Positive charged surface: 372.081	Negative charged surface: 199.703	Volume: 313.5
Hydrophobic surface: 476.476	Hydrophilic surface: 95.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.