MMsINC Database Search


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MMsINC code: MMs01748350

Type: Neutral
Formula: C₁₈H₁₅N₅S

SMILES:

S(Cc1ccc(cc1)C#N)c1nnc(n1CC=C)-c1ncccc1

InChI:

InChI=1/C18H15N5S/c1-2-11-23-17(16-5-3-4-10-20-16)21-22-18(23)24-13-15-8-6-14(12-19)7-9-15/h2-10H,1,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9375 kcal/mol

Physical Properties
Molecular Weight: 333.419 g/mol	logS: -5.51191	SlogP: 4.22288	Reactive groups: 0

Topological Properties
Globularity: 0.0426863	Sterimol/B1: 2.19058	Sterimol/B2: 3.23508	Sterimol/B3: 3.9353
Sterimol/B4: 7.61737	Sterimol/L: 20.025

Surface and Volume Properties
Accessible surface: 602.037	Positive charged surface: 339.825	Negative charged surface: 262.212	Volume: 321.25
Hydrophobic surface: 399.85	Hydrophilic surface: 202.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.