MMsINC Database Search


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MMsINC code: MMs01384938

Type: Neutral
Formula: C₁₆H₁₅ClN₆O₂S

SMILES:

Clc1ccc(nc1)NC(=O)CSc1nnnn1-c1cc(ccc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.364 kcal/mol

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

Topological Properties
Globularity: 0.0464325	Sterimol/B1: 2.2179	Sterimol/B2: 2.54426	Sterimol/B3: 4.94032
Sterimol/B4: 8.65091	Sterimol/L: 18.8324

Surface and Volume Properties
Accessible surface: 644.446	Positive charged surface: 350.932	Negative charged surface: 258.945	Volume: 333.5
Hydrophobic surface: 513.081	Hydrophilic surface: 131.365

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.