MMsINC Database Search


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MMsINC code: MMs01706405

Type: Neutral
Formula: C₂₁H₁₈N₄OS

SMILES:

s1cccc1C(NC(=O)c1cn(nc1-c1cccnc1)-c1ccccc1)C

InChI:

InChI=1/C21H18N4OS/c1-15(19-10-6-12-27-19)23-21(26)18-14-25(17-8-3-2-4-9-17)24-20(18)16-7-5-11-22-13-16/h2-15H,1H3,(H,23,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9549 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -4.72374	SlogP: 4.5823	Reactive groups: 0

Topological Properties
Globularity: 0.0581667	Sterimol/B1: 2.11259	Sterimol/B2: 5.14916	Sterimol/B3: 7.24993
Sterimol/B4: 7.54295	Sterimol/L: 16.2282

Surface and Volume Properties
Accessible surface: 649.207	Positive charged surface: 345.235	Negative charged surface: 303.972	Volume: 357.25
Hydrophobic surface: 560.749	Hydrophilic surface: 88.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.