MMsINC Database Search


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MMsINC code: MMs01432883

Type: Neutral
Formula: C₁₇H₁₅N₃OS₂

SMILES:

s1cc(nc1NC(=O)c1ccc(cc1)CSC)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0353 kcal/mol

Physical Properties
Molecular Weight: 341.459 g/mol	logS: -4.89752	SlogP: 4.5868	Reactive groups: 0

Topological Properties
Globularity: 0.00825437	Sterimol/B1: 2.52707	Sterimol/B2: 3.40324	Sterimol/B3: 3.40574
Sterimol/B4: 6.05404	Sterimol/L: 20.4329

Surface and Volume Properties
Accessible surface: 599.076	Positive charged surface: 332.067	Negative charged surface: 267.008	Volume: 313.5
Hydrophobic surface: 483.027	Hydrophilic surface: 116.049

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.