MMsINC Database Search


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MMsINC code: MMs00638586

Type: Neutral
Formula: C₁₈H₁₆ClFN₄OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2C)Cc2ccccc2)ccc1F

InChI:

InChI=1/C18H16ClFN4OS/c1-24-16(9-12-5-3-2-4-6-12)22-23-18(24)26-11-17(25)21-13-7-8-15(20)14(19)10-13/h2-8,10H,9,11H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6445 kcal/mol

Physical Properties
Molecular Weight: 390.87 g/mol	logS: -6.16098	SlogP: 4.28837	Reactive groups: 0

Topological Properties
Globularity: 0.0503117	Sterimol/B1: 2.39657	Sterimol/B2: 4.0409	Sterimol/B3: 4.16345
Sterimol/B4: 7.09958	Sterimol/L: 19.3255

Surface and Volume Properties
Accessible surface: 638.663	Positive charged surface: 333.244	Negative charged surface: 305.419	Volume: 341.125
Hydrophobic surface: 525.235	Hydrophilic surface: 113.428

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.