MMsINC Database Search


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MMsINC code: MMs00572334

Type: Neutral
Formula: C₁₃H₉ClFN₅S

SMILES:

Clc1cc(F)ccc1CSc1nnnn1-c1cccnc1

InChI:

InChI=1/C13H9ClFN5S/c14-12-6-10(15)4-3-9(12)8-21-13-17-18-19-20(13)11-2-1-5-16-7-11/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7611 kcal/mol

Physical Properties
Molecular Weight: 321.767 g/mol	logS: -4.2155	SlogP: 3.4085	Reactive groups: 0

Topological Properties
Globularity: 0.0836788	Sterimol/B1: 3.53161	Sterimol/B2: 4.12839	Sterimol/B3: 4.20049
Sterimol/B4: 6.4679	Sterimol/L: 15.097

Surface and Volume Properties
Accessible surface: 509.073	Positive charged surface: 221.884	Negative charged surface: 254.076	Volume: 264.375
Hydrophobic surface: 425.798	Hydrophilic surface: 83.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.