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MMsINC code: MMs02410416

Type: Neutral
Formula: C₁₅H₁₅ClN₆O₂S

SMILES:

Clc1ccc(cc1)C1N=C(N=C(N)N1c1ccc(S(=O)(=O)N)cc1)N

InChI:

InChI=1/C15H15ClN6O2S/c16-10-3-1-9(2-4-10)13-20-14(17)21-15(18)22(13)11-5-7-12(8-6-11)25(19,23)24/h1-8,13H,(H2,19,23,24)(H4,17,18,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.23255 kcal/mol

Physical Properties
Molecular Weight: 378.844 g/mol	logS: -4.71062	SlogP: 1.2311	Reactive groups: 0

Topological Properties
Globularity: 0.127901	Sterimol/B1: 2.82588	Sterimol/B2: 5.58996	Sterimol/B3: 5.64102
Sterimol/B4: 6.23169	Sterimol/L: 15.2363

Surface and Volume Properties
Accessible surface: 578.951	Positive charged surface: 294.543	Negative charged surface: 284.407	Volume: 314.875
Hydrophobic surface: 293.823	Hydrophilic surface: 285.128

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02410417
NCID-ZINC04824902