MMsINC Database Search


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MMsINC code: MMs00662544

Type: Neutral
Formula: C₂₁H₁₆N₄O₂S

SMILES:

S(CC(=O)Nc1oc(c(n1)-c1ccccc1)-c1ccccc1)c1ncccn1

InChI:

InChI=1/C21H16N4O2S/c26-17(14-28-21-22-12-7-13-23-21)24-20-25-18(15-8-3-1-4-9-15)19(27-20)16-10-5-2-6-11-16/h1-13H,14H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4596 kcal/mol

Physical Properties
Molecular Weight: 388.451 g/mol	logS: -8.11394	SlogP: 4.5294	Reactive groups: 0

Topological Properties
Globularity: 0.0203347	Sterimol/B1: 2.56521	Sterimol/B2: 2.77922	Sterimol/B3: 3.60435
Sterimol/B4: 9.15618	Sterimol/L: 19.8053

Surface and Volume Properties
Accessible surface: 660.326	Positive charged surface: 413.175	Negative charged surface: 247.151	Volume: 358.5
Hydrophobic surface: 513.695	Hydrophilic surface: 146.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.