MMsINC Database Search


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MMsINC code: MMs00456229

Type: Neutral
Formula: C₁₇H₁₉N₃OS₂

SMILES:

s1ccc(C)c1C(=O)NC(CCSC)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H19N3OS2/c1-11-7-10-23-15(11)17(21)20-14(8-9-22-2)16-18-12-5-3-4-6-13(12)19-16/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7747 kcal/mol

Physical Properties
Molecular Weight: 345.491 g/mol	logS: -4.71122	SlogP: 4.25252	Reactive groups: 0

Topological Properties
Globularity: 0.0519501	Sterimol/B1: 2.19241	Sterimol/B2: 4.69932	Sterimol/B3: 4.97189
Sterimol/B4: 7.67941	Sterimol/L: 15.6349

Surface and Volume Properties
Accessible surface: 603.023	Positive charged surface: 321.973	Negative charged surface: 281.05	Volume: 321.375
Hydrophobic surface: 515.673	Hydrophilic surface: 87.35

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.