MMsINC Database Search


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MMsINC code: MMs01950147

Type: Neutral
Formula: C₂₁H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C21H18N4O2S/c26-19(14-28-21-24-18-7-4-12-22-20(18)25-21)23-16-8-10-17(11-9-16)27-13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3138 kcal/mol

Physical Properties
Molecular Weight: 390.467 g/mol	logS: -7.22135	SlogP: 4.5341	Reactive groups: 0

Topological Properties
Globularity: 0.0144433	Sterimol/B1: 3.24648	Sterimol/B2: 3.27656	Sterimol/B3: 3.60638
Sterimol/B4: 4.42423	Sterimol/L: 24.7281

Surface and Volume Properties
Accessible surface: 696.726	Positive charged surface: 411.168	Negative charged surface: 285.557	Volume: 363.25
Hydrophobic surface: 530.454	Hydrophilic surface: 166.272

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.