MMsINC Database Search


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MMsINC code: MMs01614987

Type: Neutral
Formula: C₁₇H₁₁N₃S

SMILES:

s1cc(nc1/C(=C\c1ccncc1)/C#N)-c1ccccc1

InChI:

InChI=1/C17H11N3S/c18-11-15(10-13-6-8-19-9-7-13)17-20-16(12-21-17)14-4-2-1-3-5-14/h1-10,12H/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8233 kcal/mol

Physical Properties
Molecular Weight: 289.362 g/mol	logS: -3.85761	SlogP: 4.26928	Reactive groups: 0

Topological Properties
Globularity: 0.00857337	Sterimol/B1: 2.40605	Sterimol/B2: 2.76916	Sterimol/B3: 3.35281
Sterimol/B4: 5.61302	Sterimol/L: 17.0606

Surface and Volume Properties
Accessible surface: 515.489	Positive charged surface: 272.971	Negative charged surface: 242.518	Volume: 275.125
Hydrophobic surface: 433.845	Hydrophilic surface: 81.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.