MMsINC Database Search


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MMsINC code: MMs02590571

Type: Neutral
Formula: C₂₃H₁₉N₅S

SMILES:

S\C(=N/N=C/c1ccc(-n2nc(cc2-c2ccccc2)-c2ccccc2)cc1)\N

InChI:

InChI=1/C23H19N5S/c24-23(29)26-25-16-17-11-13-20(14-12-17)28-22(19-9-5-2-6-10-19)15-21(27-28)18-7-3-1-4-8-18/h1-16H,(H3,24,26,29)/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.683 kcal/mol

Physical Properties
Molecular Weight: 397.506 g/mol	logS: -7.9597	SlogP: 4.7847	Reactive groups: 0

Topological Properties
Globularity: 0.0243838	Sterimol/B1: 3.07551	Sterimol/B2: 3.38254	Sterimol/B3: 3.44479
Sterimol/B4: 10.9041	Sterimol/L: 19.7735

Surface and Volume Properties
Accessible surface: 691.916	Positive charged surface: 377.318	Negative charged surface: 314.598	Volume: 382.5
Hydrophobic surface: 509.245	Hydrophilic surface: 182.671

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