MMsINC Database Search


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MMsINC code: MMs01437143

Type: Neutral
Formula: C₂₀H₁₇N₃OS₂

SMILES:

s1c2nc(nc(SCCO)c2c(-c2ccccc2)c1C)-c1cccnc1

InChI:

InChI=1/C20H17N3OS2/c1-13-16(14-6-3-2-4-7-14)17-19(25-11-10-24)22-18(23-20(17)26-13)15-8-5-9-21-12-15/h2-9,12,24H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1482 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -7.85008	SlogP: 4.81312	Reactive groups: 0

Topological Properties
Globularity: 0.0425818	Sterimol/B1: 2.45775	Sterimol/B2: 3.30504	Sterimol/B3: 3.50639
Sterimol/B4: 11.0399	Sterimol/L: 16.3171

Surface and Volume Properties
Accessible surface: 613.578	Positive charged surface: 384.939	Negative charged surface: 218.922	Volume: 348.375
Hydrophobic surface: 501.707	Hydrophilic surface: 111.871

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.