MMsINC Database Search


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MMsINC code: MMs00536931

Type: Neutral
Formula: C₂₂H₁₅N₃S₂

SMILES:

s1cccc1-c1nc(SCc2ccncc2)c(C#N)c(c1)-c1ccccc1

InChI:

InChI=1/C22H15N3S2/c23-14-19-18(17-5-2-1-3-6-17)13-20(21-7-4-12-26-21)25-22(19)27-15-16-8-10-24-11-9-16/h1-13H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5417 kcal/mol

Physical Properties
Molecular Weight: 385.515 g/mol	logS: -6.7642	SlogP: 6.30248	Reactive groups: 0

Topological Properties
Globularity: 0.0569516	Sterimol/B1: 3.58665	Sterimol/B2: 3.63769	Sterimol/B3: 3.65557
Sterimol/B4: 10.0827	Sterimol/L: 17.2135

Surface and Volume Properties
Accessible surface: 643.147	Positive charged surface: 331.432	Negative charged surface: 307.742	Volume: 363
Hydrophobic surface: 530.492	Hydrophilic surface: 112.655

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.