MMsINC Database Search


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MMsINC code: MMs01329711

Type: Neutral
Formula: C₁₇H₁₃N₃OS

SMILES:

S(c1ccccc1N1C(N)=C(CC1=O)C#N)c1ccccc1

InChI:

InChI=1/C17H13N3OS/c18-11-12-10-16(21)20(17(12)19)14-8-4-5-9-15(14)22-13-6-2-1-3-7-13/h1-9H,10,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1935 kcal/mol

Physical Properties
Molecular Weight: 307.377 g/mol	logS: -5.06265	SlogP: 3.26838	Reactive groups: 0

Topological Properties
Globularity: 0.169886	Sterimol/B1: 3.75714	Sterimol/B2: 3.76179	Sterimol/B3: 4.55125
Sterimol/B4: 7.00324	Sterimol/L: 14.8306

Surface and Volume Properties
Accessible surface: 536.242	Positive charged surface: 292.621	Negative charged surface: 243.621	Volume: 285.25
Hydrophobic surface: 355.478	Hydrophilic surface: 180.764

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.