MMsINC Database Search


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MMsINC code: MMs00091905

Type: Ionized
Formula: C₁₅H₁₇ClFN₂O₂S+

SMILES:

Clc1c2c(sc1C(=O)NCC[NH+]1CCOCC1)cc(F)cc2

InChI:

InChI=1/C15H16ClFN2O2S/c16-13-11-2-1-10(17)9-12(11)22-14(13)15(20)18-3-4-19-5-7-21-8-6-19/h1-2,9H,3-8H2,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.851 kcal/mol

Physical Properties
Molecular Weight: 343.83 g/mol	logS: -4.37861	SlogP: 1.3387	Reactive groups: 0

Topological Properties
Globularity: 0.0216399	Sterimol/B1: 3.04765	Sterimol/B2: 3.3285	Sterimol/B3: 4.19566
Sterimol/B4: 5.19538	Sterimol/L: 18.0194

Surface and Volume Properties
Accessible surface: 560.074	Positive charged surface: 337.065	Negative charged surface: 218.209	Volume: 299.5
Hydrophobic surface: 482.058	Hydrophilic surface: 78.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00091904
ASINEX-ZINC00204628