MMsINC Database Search


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

MMsINC code: MMs00209174

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)NCc2ccncc2)c(cc1)C

InChI:

InChI=1/C16H18ClN3O3S/c1-12-3-4-14(17)9-15(12)20(24(2,22)23)11-16(21)19-10-13-5-7-18-8-6-13/h3-9H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9318 kcal/mol

Physical Properties
Molecular Weight: 367.857 g/mol	logS: -2.87553	SlogP: 2.39222	Reactive groups: 0

Topological Properties
Globularity: 0.120228	Sterimol/B1: 2.20706	Sterimol/B2: 4.94053	Sterimol/B3: 5.98042
Sterimol/B4: 6.58708	Sterimol/L: 14.5251

Surface and Volume Properties
Accessible surface: 596.342	Positive charged surface: 338.526	Negative charged surface: 257.816	Volume: 322.875
Hydrophobic surface: 484.046	Hydrophilic surface: 112.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.