MMsINC Database Search


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

MMsINC code: MMs01716797

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)CSc1cc(ccc1C)C

InChI:

InChI=1/C17H17ClN2O2S/c1-11-3-4-12(2)15(9-11)23-10-16(21)19-20-17(22)13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6023 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -5.99992	SlogP: 3.51014	Reactive groups: 0

Topological Properties
Globularity: 0.00454745	Sterimol/B1: 1.969	Sterimol/B2: 2.51218	Sterimol/B3: 2.51481
Sterimol/B4: 7.73249	Sterimol/L: 20.1784

Surface and Volume Properties
Accessible surface: 613.528	Positive charged surface: 301.301	Negative charged surface: 312.227	Volume: 318
Hydrophobic surface: 489.89	Hydrophilic surface: 123.638

Pharmacophoric Properties
Hydrogen bond donors: 2	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.