MMsINC Database Search


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MMsINC code: MMs01718830

Type: Neutral
Formula: C₁₆H₁₅ClN₆O₂S

SMILES:

Clc1ccc(nc1)NC(=O)C(Sc1nnnn1-c1ccccc1OC)C

InChI:

InChI=1/C16H15ClN6O2S/c1-10(15(24)19-14-8-7-11(17)9-18-14)26-16-20-21-22-23(16)12-5-3-4-6-13(12)25-2/h3-10H,1-2H3,(H,18,19,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.866 kcal/mol

Physical Properties
Molecular Weight: 390.855 g/mol	logS: -4.8379	SlogP: 2.8386	Reactive groups: 0

Topological Properties
Globularity: 0.065449	Sterimol/B1: 2.31409	Sterimol/B2: 3.20495	Sterimol/B3: 5.73477
Sterimol/B4: 6.78566	Sterimol/L: 18.877

Surface and Volume Properties
Accessible surface: 634.376	Positive charged surface: 335.68	Negative charged surface: 264.857	Volume: 334.625
Hydrophobic surface: 502.211	Hydrophilic surface: 132.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: no related molecules available.