MMsINC Database Search


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MMsINC code: MMs03250954

Type: Neutral
Formula: C₁₇H₁₅N₃OS₂

SMILES:

S(c1ccccc1)c1nc(nc(c1)CS(=O)C)-c1ccncc1

InChI:

InChI=1/C17H15N3OS2/c1-23(21)12-14-11-16(22-15-5-3-2-4-6-15)20-17(19-14)13-7-9-18-10-8-13/h2-11H,12H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7375 kcal/mol

Physical Properties
Molecular Weight: 341.459 g/mol	logS: -5.25891	SlogP: 3.8347	Reactive groups: 0

Topological Properties
Globularity: 0.07034	Sterimol/B1: 3.24879	Sterimol/B2: 4.07168	Sterimol/B3: 4.60257
Sterimol/B4: 7.46323	Sterimol/L: 15.8822

Surface and Volume Properties
Accessible surface: 577.492	Positive charged surface: 359.963	Negative charged surface: 211.635	Volume: 312.625
Hydrophobic surface: 476.684	Hydrophilic surface: 100.808

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.