MMsINC Database Search


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MMsINC code: MMs01118323

Type: Neutral
Formula: C₁₅H₁₆ClN₃OS

SMILES:

Clc1ccc(NC(=O)c2c3CCN(Cc3sc2N)C)cc1

InChI:

InChI=1/C15H16ClN3OS/c1-19-7-6-11-12(8-19)21-14(17)13(11)15(20)18-10-4-2-9(16)3-5-10/h2-5H,6-8,17H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5978 kcal/mol

Physical Properties
Molecular Weight: 321.832 g/mol	logS: -3.98329	SlogP: 3.49027	Reactive groups: 0

Topological Properties
Globularity: 0.057598	Sterimol/B1: 2.62765	Sterimol/B2: 3.34712	Sterimol/B3: 3.49939
Sterimol/B4: 7.38646	Sterimol/L: 16.6046

Surface and Volume Properties
Accessible surface: 539.128	Positive charged surface: 320.504	Negative charged surface: 218.624	Volume: 288.125
Hydrophobic surface: 438.233	Hydrophilic surface: 100.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01118326 CHEMSTAR-ZINC04554729	MMs01118325 CHEMSTAR-ZINC04554729	MMs01118324 CHEMSTAR-ZINC04554729
MMs01118327 CHEMSTAR-ZINC04554729	MMs01118328 CHEMSTAR-ZINC04554729