MMsINC Database Search


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MMsINC code: MMs01809743

Type: Neutral
Formula: C₁₇H₁₄Cl₂FN₃S

SMILES:

Clc1cccc(Cl)c1CSc1nnc(n1CC)-c1ccccc1F

InChI:

InChI=1/C17H14Cl2FN3S/c1-2-23-16(11-6-3-4-9-15(11)20)21-22-17(23)24-10-12-13(18)7-5-8-14(12)19/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5789 kcal/mol

Physical Properties
Molecular Weight: 382.29 g/mol	logS: -8.04486	SlogP: 6.236	Reactive groups: 0

Topological Properties
Globularity: 0.0771658	Sterimol/B1: 2.55497	Sterimol/B2: 3.48093	Sterimol/B3: 5.91736
Sterimol/B4: 6.0062	Sterimol/L: 18.1755

Surface and Volume Properties
Accessible surface: 588.894	Positive charged surface: 256.884	Negative charged surface: 332.01	Volume: 326.375
Hydrophobic surface: 504.665	Hydrophilic surface: 84.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.