MMsINC Database Search


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MMsINC code: MMs01680852

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

S(C(C(=O)Nc1[nH]c2c(n1)cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17N3OS/c25-20(24-21-22-17-13-7-8-14-18(17)23-21)19(15-9-3-1-4-10-15)26-16-11-5-2-6-12-16/h1-14,19H,(H2,22,23,24,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8085 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -7.19205	SlogP: 5.1305	Reactive groups: 0

Topological Properties
Globularity: 0.0814531	Sterimol/B1: 2.44685	Sterimol/B2: 3.42179	Sterimol/B3: 4.84111
Sterimol/B4: 8.05036	Sterimol/L: 18.3987

Surface and Volume Properties
Accessible surface: 614.493	Positive charged surface: 329.246	Negative charged surface: 285.247	Volume: 339.25
Hydrophobic surface: 500.491	Hydrophilic surface: 114.002

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.