MMsINC Database Search


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MMsINC code: MMs00694424

Type: Neutral
Formula: C₂₀H₁₇N₃S₂

SMILES:

s1cccc1-c1nnc(SCCc2ccccc2)n1-c1ccccc1

InChI:

InChI=1/C20H17N3S2/c1-3-8-16(9-4-1)13-15-25-20-22-21-19(18-12-7-14-24-18)23(20)17-10-5-2-6-11-17/h1-12,14H,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6922 kcal/mol

Physical Properties
Molecular Weight: 363.509 g/mol	logS: -7.46197	SlogP: 5.33057	Reactive groups: 0

Topological Properties
Globularity: 0.0550762	Sterimol/B1: 3.60774	Sterimol/B2: 3.67821	Sterimol/B3: 4.71862
Sterimol/B4: 6.72482	Sterimol/L: 18.2514

Surface and Volume Properties
Accessible surface: 627.661	Positive charged surface: 328.126	Negative charged surface: 299.535	Volume: 345
Hydrophobic surface: 559.59	Hydrophilic surface: 68.071

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.