MMsINC Database Search


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MMsINC code: MMs01202266

Type: Neutral
Formula: C₂₀H₁₆ClN₃S

SMILES:

Clc1cc2nc(nc(NC(C)c3ccccc3)c2cc1)-c1sccc1

InChI:

InChI=1/C20H16ClN3S/c1-13(14-6-3-2-4-7-14)22-19-16-10-9-15(21)12-17(16)23-20(24-19)18-8-5-11-25-18/h2-13H,1H3,(H,22,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4787 kcal/mol

Physical Properties
Molecular Weight: 365.888 g/mol	logS: -7.37975	SlogP: 6.2803	Reactive groups: 0

Topological Properties
Globularity: 0.0582084	Sterimol/B1: 2.11074	Sterimol/B2: 5.1427	Sterimol/B3: 5.27202
Sterimol/B4: 9.1223	Sterimol/L: 15.8333

Surface and Volume Properties
Accessible surface: 613.788	Positive charged surface: 276.982	Negative charged surface: 331.655	Volume: 337.375
Hydrophobic surface: 561.196	Hydrophilic surface: 52.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.