MMsINC Database Search


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

MMsINC code: MMs01339344

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂S₂

SMILES:

Clc1cc2nc(sc2cc1)SCC(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C15H17ClN2O2S2/c1-9-6-18(7-10(2)20-9)14(19)8-21-15-17-12-5-11(16)3-4-13(12)22-15/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5692 kcal/mol

Physical Properties
Molecular Weight: 356.898 g/mol	logS: -5.4399	SlogP: 3.6776	Reactive groups: 0

Topological Properties
Globularity: 0.0403221	Sterimol/B1: 2.19276	Sterimol/B2: 3.5134	Sterimol/B3: 4.92382
Sterimol/B4: 5.79078	Sterimol/L: 18.1603

Surface and Volume Properties
Accessible surface: 571.138	Positive charged surface: 300.973	Negative charged surface: 270.165	Volume: 310.25
Hydrophobic surface: 421.539	Hydrophilic surface: 149.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.