MMsINC Database Search


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MMsINC code: MMs02064009

Type: Neutral
Formula: C₁₆H₁₅ClN₆OS

SMILES:

Clc1cccc(NC(=O)CSc2nnc(n2N)-c2ccncc2)c1C

InChI:

InChI=1/C16H15ClN6OS/c1-10-12(17)3-2-4-13(10)20-14(24)9-25-16-22-21-15(23(16)18)11-5-7-19-8-6-11/h2-8H,9,18H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7479 kcal/mol

Physical Properties
Molecular Weight: 374.856 g/mol	logS: -5.90516	SlogP: 2.74652	Reactive groups: 0

Topological Properties
Globularity: 0.0085682	Sterimol/B1: 2.01785	Sterimol/B2: 2.54375	Sterimol/B3: 3.12679
Sterimol/B4: 6.68765	Sterimol/L: 20.2376

Surface and Volume Properties
Accessible surface: 613.225	Positive charged surface: 342.108	Negative charged surface: 271.117	Volume: 325.375
Hydrophobic surface: 437.661	Hydrophilic surface: 175.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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.