MMsINC Database Search


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MMsINC code: MMs01677094

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

S(CC(=O)NCCC#N)c1ncc(n1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H18N4OS/c21-12-7-13-22-19(25)15-26-20-23-14-18(16-8-3-1-4-9-16)24(20)17-10-5-2-6-11-17/h1-6,8-11,14H,7,13,15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.384 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -6.15715	SlogP: 3.66128	Reactive groups: 0

Topological Properties
Globularity: 0.0278378	Sterimol/B1: 3.19955	Sterimol/B2: 3.52802	Sterimol/B3: 3.81854
Sterimol/B4: 7.87082	Sterimol/L: 20.6988

Surface and Volume Properties
Accessible surface: 647.903	Positive charged surface: 399.255	Negative charged surface: 248.648	Volume: 347.75
Hydrophobic surface: 473.204	Hydrophilic surface: 174.699

Pharmacophoric Properties
Hydrogen bond donors: 1	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.