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MMsINC code: MMs01015328

Type: Tautomer
Formula: C₁₄H₁₀ClFN₄OS

SMILES:

Clc1cc(NC(=O)CSc2nc3-c(n2)c[nH]cc3)ccc1F

InChI:

InChI=1/C14H10ClFN4OS/c15-9-5-8(1-2-10(9)16)18-13(21)7-22-14-19-11-3-4-17-6-12(11)20-14/h1-6,17H,7H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.885 kcal/mol

Physical Properties
Molecular Weight: 336.778 g/mol	logS: -5.19528	SlogP: 3.4328	Reactive groups: 0

Topological Properties
Globularity: 0.00956565	Sterimol/B1: 2.09947	Sterimol/B2: 2.78387	Sterimol/B3: 3.39105
Sterimol/B4: 5.08209	Sterimol/L: 18.8288

Surface and Volume Properties
Accessible surface: 547.563	Positive charged surface: 254.386	Negative charged surface: 293.177	Volume: 275.25
Hydrophobic surface: 413.212	Hydrophilic surface: 134.351

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

Parent related molecule:

MMs01015327
CHEMDIV-ZINC06752183