MMsINC Database Search


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MMsINC code: MMs02233093

Type: Neutral
Formula: C₁₇H₁₆N₂OS₂

SMILES:

s1c2cc(\N=C\c3ccccc3O)ccc2nc1SCCC

InChI:

InChI=1/C17H16N2OS2/c1-2-9-21-17-19-14-8-7-13(10-16(14)22-17)18-11-12-5-3-4-6-15(12)20/h3-8,10-11,20H,2,9H2,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4916 kcal/mol

Physical Properties
Molecular Weight: 328.46 g/mol	logS: -5.7849	SlogP: 5.2546	Reactive groups: 0

Topological Properties
Globularity: 0.0128562	Sterimol/B1: 2.52139	Sterimol/B2: 2.70891	Sterimol/B3: 3.23715
Sterimol/B4: 5.9116	Sterimol/L: 20.5845

Surface and Volume Properties
Accessible surface: 599.41	Positive charged surface: 346.804	Negative charged surface: 252.606	Volume: 306.25
Hydrophobic surface: 466.195	Hydrophilic surface: 133.215

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.