MMsINC Database Search


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MMsINC code: MMs00823707

Type: Neutral
Formula: C₁₉H₁₈ClFN₄OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2C)CCc2ccccc2)ccc1F

InChI:

InChI=1/C19H18ClFN4OS/c1-25-17(10-7-13-5-3-2-4-6-13)23-24-19(25)27-12-18(26)22-14-8-9-16(21)15(20)11-14/h2-6,8-9,11H,7,10,12H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.749 kcal/mol

Physical Properties
Molecular Weight: 404.897 g/mol	logS: -6.22245	SlogP: 4.48274	Reactive groups: 0

Topological Properties
Globularity: 0.0146891	Sterimol/B1: 2.07375	Sterimol/B2: 2.91237	Sterimol/B3: 3.68095
Sterimol/B4: 6.18712	Sterimol/L: 22.8079

Surface and Volume Properties
Accessible surface: 675.506	Positive charged surface: 358.835	Negative charged surface: 316.67	Volume: 360.625
Hydrophobic surface: 559.632	Hydrophilic surface: 115.874

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.