MMsINC Database Search


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MMsINC code: MMs01653388

Type: Neutral
Formula: C₁₈H₁₅N₃OS₂

SMILES:

s1c2cc(NC(=O)Cc3c4c([nH]c3)cccc4)ccc2nc1SC

InChI:

InChI=1/C18H15N3OS2/c1-23-18-21-15-7-6-12(9-16(15)24-18)20-17(22)8-11-10-19-14-5-3-2-4-13(11)14/h2-7,9-10,19H,8H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7462 kcal/mol

Physical Properties
Molecular Weight: 353.47 g/mol	logS: -6.01449	SlogP: 4.68067	Reactive groups: 0

Topological Properties
Globularity: 0.0604309	Sterimol/B1: 3.41798	Sterimol/B2: 3.56424	Sterimol/B3: 4.4554
Sterimol/B4: 6.21041	Sterimol/L: 18.0149

Surface and Volume Properties
Accessible surface: 602.695	Positive charged surface: 319.857	Negative charged surface: 279.642	Volume: 320.625
Hydrophobic surface: 453.909	Hydrophilic surface: 148.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.