MMsINC Database Search


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MMsINC code: MMs01307145

Type: Ionized
Formula: C₁₆H₁₉ClFN₂O₂S+

SMILES:

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

InChI:

InChI=1/C16H18ClFN2O2S/c17-14-12-3-2-11(18)10-13(12)23-15(14)16(21)19-4-1-5-20-6-8-22-9-7-20/h2-3,10H,1,4-9H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.243 kcal/mol

Physical Properties
Molecular Weight: 357.857 g/mol	logS: -4.58038	SlogP: 1.7288	Reactive groups: 0

Topological Properties
Globularity: 0.0456408	Sterimol/B1: 3.11205	Sterimol/B2: 3.5859	Sterimol/B3: 4.31294
Sterimol/B4: 5.2398	Sterimol/L: 18.8025

Surface and Volume Properties
Accessible surface: 595.935	Positive charged surface: 371.33	Negative charged surface: 219.299	Volume: 317.125
Hydrophobic surface: 517.26	Hydrophilic surface: 78.675

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

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Parent related molecule:

MMs01307144
ENAMINE-ZINC03209546