MMsINC Database Search


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MMsINC code: MMs00218933

Type: Neutral
Formula: C₁₆H₁₄ClN₅OS

SMILES:

Clc1cccc(NC(=O)CSc2nncn2-c2cccnc2)c1C

InChI:

InChI=1/C16H14ClN5OS/c1-11-13(17)5-2-6-14(11)20-15(23)9-24-16-21-19-10-22(16)12-4-3-7-18-8-12/h2-8,10H,9H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7591 kcal/mol

Physical Properties
Molecular Weight: 359.841 g/mol	logS: -4.95744	SlogP: 3.35492	Reactive groups: 0

Topological Properties
Globularity: 0.0286219	Sterimol/B1: 2.70203	Sterimol/B2: 3.33741	Sterimol/B3: 3.50963
Sterimol/B4: 6.59236	Sterimol/L: 18.2189

Surface and Volume Properties
Accessible surface: 590.182	Positive charged surface: 326.141	Negative charged surface: 264.04	Volume: 316
Hydrophobic surface: 466.908	Hydrophilic surface: 123.274

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.