MMsINC Database Search


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

MMsINC code: MMs00986333

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂S

SMILES:

Clc1cc2c(N(C)C(=O)C=C2SCC(=O)NC(CC)C)cc1

InChI:

InChI=1/C16H19ClN2O2S/c1-4-10(2)18-15(20)9-22-14-8-16(21)19(3)13-6-5-11(17)7-12(13)14/h5-8,10H,4,9H2,1-3H3,(H,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8173 kcal/mol

Physical Properties
Molecular Weight: 338.859 g/mol	logS: -4.92968	SlogP: 3.3052	Reactive groups: 0

Topological Properties
Globularity: 0.043092	Sterimol/B1: 2.15017	Sterimol/B2: 3.95847	Sterimol/B3: 5.45397
Sterimol/B4: 7.33548	Sterimol/L: 16.4229

Surface and Volume Properties
Accessible surface: 579.105	Positive charged surface: 334.702	Negative charged surface: 244.404	Volume: 309.25
Hydrophobic surface: 432.16	Hydrophilic surface: 146.945

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