MMsINC Database Search


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MMsINC code: MMs00489337

Type: Neutral
Formula: C₁₆H₁₅N₃OS₂

SMILES:

s1c2c(CCCC2)c(C#N)c1NC(=O)CSc1ncccc1

InChI:

InChI=1/C16H15N3OS2/c17-9-12-11-5-1-2-6-13(11)22-16(12)19-14(20)10-21-15-7-3-4-8-18-15/h3-4,7-8H,1-2,5-6,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5467 kcal/mol

Physical Properties
Molecular Weight: 329.448 g/mol	logS: -4.86058	SlogP: 3.62432	Reactive groups: 0

Topological Properties
Globularity: 0.0100201	Sterimol/B1: 2.93822	Sterimol/B2: 2.96394	Sterimol/B3: 3.19874
Sterimol/B4: 6.57515	Sterimol/L: 18.6391

Surface and Volume Properties
Accessible surface: 574.141	Positive charged surface: 359.517	Negative charged surface: 214.624	Volume: 302.875
Hydrophobic surface: 427.492	Hydrophilic surface: 146.649

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.