MMsINC Database Search


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MMsINC code: MMs02587664

Type: Tautomer
Formula: C₁₈H₁₂ClFN₂S

SMILES:

Clc1ccc(cc1)CC=1Sc2nc(cn2C=1)-c1ccc(F)cc1

InChI:

InChI=1/C18H12ClFN2S/c19-14-5-1-12(2-6-14)9-16-10-22-11-17(21-18(22)23-16)13-3-7-15(20)8-4-13/h1-8,10-11H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5338 kcal/mol

Physical Properties
Molecular Weight: 342.825 g/mol	logS: -6.65132	SlogP: 5.48937	Reactive groups: 0

Topological Properties
Globularity: 0.0698197	Sterimol/B1: 2.91583	Sterimol/B2: 3.87504	Sterimol/B3: 4.88304
Sterimol/B4: 5.22711	Sterimol/L: 18.0753

Surface and Volume Properties
Accessible surface: 568.517	Positive charged surface: 248.839	Negative charged surface: 319.678	Volume: 303.5
Hydrophobic surface: 524.247	Hydrophilic surface: 44.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02587663
OTAVA-ZINC05020477