MMsINC Database Search


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MMsINC code: MMs01471479

Type: Neutral
Formula: C₁₆H₁₅ClN₆O₂S

SMILES:

Clc1ncccc1NC(=O)CSc1nnnn1-c1cc(ccc1OC)C

InChI:

InChI=1/C16H15ClN6O2S/c1-10-5-6-13(25-2)12(8-10)23-16(20-21-22-23)26-9-14(24)19-11-4-3-7-18-15(11)17/h3-8H,9H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.863 kcal/mol

Physical Properties
Molecular Weight: 390.855 g/mol	logS: -4.98461	SlogP: 2.75852	Reactive groups: 0

Topological Properties
Globularity: 0.0388055	Sterimol/B1: 2.2034	Sterimol/B2: 2.64248	Sterimol/B3: 4.54406
Sterimol/B4: 8.68583	Sterimol/L: 18.0679

Surface and Volume Properties
Accessible surface: 635.432	Positive charged surface: 345.768	Negative charged surface: 255.241	Volume: 333.125
Hydrophobic surface: 506.371	Hydrophilic surface: 129.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.