MMsINC Database Search


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MMsINC code: MMs00729439

Type: Neutral
Formula: C₂₁H₁₈N₄OS

SMILES:

S(C\C=C/c1ccccc1)c1nnc(n1Cc1occc1)-c1ccncc1

InChI:

InChI=1/C21H18N4OS/c1-2-6-17(7-3-1)8-5-15-27-21-24-23-20(18-10-12-22-13-11-18)25(21)16-19-9-4-14-26-19/h1-14H,15-16H2/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.156 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -6.72124	SlogP: 5.0533	Reactive groups: 0

Topological Properties
Globularity: 0.0563232	Sterimol/B1: 2.48971	Sterimol/B2: 3.76571	Sterimol/B3: 4.52793
Sterimol/B4: 8.75561	Sterimol/L: 16.1099

Surface and Volume Properties
Accessible surface: 630.379	Positive charged surface: 364.204	Negative charged surface: 266.175	Volume: 357.25
Hydrophobic surface: 531.02	Hydrophilic surface: 99.359

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.