MMsINC Database Search


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MMsINC code: MMs00384064

Type: Neutral
Formula: C₁₅H₁₂ClN₅OS

SMILES:

Clc1ccccc1-n1c(nnc1SCC(=O)N)-c1cccnc1

InChI:

InChI=1/C15H12ClN5OS/c16-11-5-1-2-6-12(11)21-14(10-4-3-7-18-8-10)19-20-15(21)23-9-13(17)22/h1-8H,9H2,(H2,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2027 kcal/mol

Physical Properties
Molecular Weight: 345.814 g/mol	logS: -5.76476	SlogP: 2.5601	Reactive groups: 0

Topological Properties
Globularity: 0.0693477	Sterimol/B1: 2.50101	Sterimol/B2: 3.09395	Sterimol/B3: 5.85485
Sterimol/B4: 8.23664	Sterimol/L: 16.1882

Surface and Volume Properties
Accessible surface: 546.918	Positive charged surface: 293.037	Negative charged surface: 253.881	Volume: 294.875
Hydrophobic surface: 360.87	Hydrophilic surface: 186.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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.