MMsINC Database Search


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

MMsINC code: MMs00867182

Type: Neutral
Formula: C₁₇H₁₆ClN₅O₃S₂

SMILES:

Clc1cc(NC(=O)Nc2ccc(S(=O)(=O)Nc3sc(nn3)CC)cc2)ccc1

InChI:

InChI=1/C17H16ClN5O3S2/c1-2-15-21-22-17(27-15)23-28(25,26)14-8-6-12(7-9-14)19-16(24)20-13-5-3-4-11(18)10-13/h3-10H,2H2,1H3,(H,22,23)(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0623 kcal/mol

Physical Properties
Molecular Weight: 437.932 g/mol	logS: -5.78045	SlogP: 4.19867	Reactive groups: 0

Topological Properties
Globularity: 0.03085	Sterimol/B1: 2.652	Sterimol/B2: 3.38513	Sterimol/B3: 3.95846
Sterimol/B4: 7.71691	Sterimol/L: 20.9804

Surface and Volume Properties
Accessible surface: 678.922	Positive charged surface: 332.646	Negative charged surface: 346.277	Volume: 358.75
Hydrophobic surface: 482.085	Hydrophilic surface: 196.837

Pharmacophoric Properties
Hydrogen bond donors: 3	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.