MMsINC Database Search


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MMsINC code: MMs01980279

Type: Neutral
Formula: C₁₇H₁₅N₃OS₂

SMILES:

s1cc(nc1NC(=O)CCSc1ccccc1)-c1ccncc1

InChI:

InChI=1/C17H15N3OS2/c21-16(8-11-22-14-4-2-1-3-5-14)20-17-19-15(12-23-17)13-6-9-18-10-7-13/h1-7,9-10,12H,8,11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7934 kcal/mol

Physical Properties
Molecular Weight: 341.459 g/mol	logS: -4.89304	SlogP: 4.326	Reactive groups: 0

Topological Properties
Globularity: 0.00273411	Sterimol/B1: 2.37304	Sterimol/B2: 2.37785	Sterimol/B3: 3.04948
Sterimol/B4: 5.03612	Sterimol/L: 20.6446

Surface and Volume Properties
Accessible surface: 605.085	Positive charged surface: 348.379	Negative charged surface: 256.706	Volume: 315.75
Hydrophobic surface: 487.97	Hydrophilic surface: 117.115

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.