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MMsINC code: MMs01132355

Type: Neutral
Formula: C₂₀H₁₇N₃S₂

SMILES:

s1cccc1-c1nnc(SCc2ccccc2C)n1-c1ccccc1

InChI:

InChI=1/C20H17N3S2/c1-15-8-5-6-9-16(15)14-25-20-22-21-19(18-12-7-13-24-18)23(20)17-10-3-2-4-11-17/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.423 kcal/mol

Physical Properties
Molecular Weight: 363.509 g/mol	logS: -7.87442	SlogP: 5.86292	Reactive groups: 0

Topological Properties
Globularity: 0.0945328	Sterimol/B1: 2.17726	Sterimol/B2: 4.00419	Sterimol/B3: 6.06157
Sterimol/B4: 7.13218	Sterimol/L: 17.6615

Surface and Volume Properties
Accessible surface: 613.959	Positive charged surface: 321.234	Negative charged surface: 292.725	Volume: 344.125
Hydrophobic surface: 552.778	Hydrophilic surface: 61.181

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.