MMsINC Database Search


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

MMsINC code: MMs03453974

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂S

SMILES:

Clc1cc2c(NS(=O)(=O)NC2(C#Cc2ncccc2)C2CC2)cc1

InChI:

InChI=1/C17H14ClN3O2S/c18-13-6-7-16-15(11-13)17(12-4-5-12,21-24(22,23)20-16)9-8-14-3-1-2-10-19-14/h1-3,6-7,10-12,20-21H,4-5H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3867 kcal/mol

Physical Properties
Molecular Weight: 359.837 g/mol	logS: -3.99647	SlogP: 2.96341	Reactive groups: 0

Topological Properties
Globularity: 0.165925	Sterimol/B1: 4.25945	Sterimol/B2: 4.33583	Sterimol/B3: 5.14964
Sterimol/B4: 6.83745	Sterimol/L: 14.1868

Surface and Volume Properties
Accessible surface: 562.567	Positive charged surface: 277.642	Negative charged surface: 284.925	Volume: 311.125
Hydrophobic surface: 396.535	Hydrophilic surface: 166.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.