MMsINC Database Search


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MMsINC code: MMs02160390

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S₂

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1SCCC#N)c1ccccc1N

InChI:

InChI=1/C19H17N3O2S2/c20-10-5-11-25-16-9-4-2-7-14(16)22-18(23)12-17(19(22)24)26-15-8-3-1-6-13(15)21/h1-4,6-9,17H,5,11-12,21H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.374 kcal/mol

Physical Properties
Molecular Weight: 383.496 g/mol	logS: -5.71636	SlogP: 3.69878	Reactive groups: 0

Topological Properties
Globularity: 0.159439	Sterimol/B1: 2.47957	Sterimol/B2: 3.21078	Sterimol/B3: 6.77172
Sterimol/B4: 7.67604	Sterimol/L: 17.126

Surface and Volume Properties
Accessible surface: 629.325	Positive charged surface: 348.968	Negative charged surface: 280.357	Volume: 346.75
Hydrophobic surface: 401.067	Hydrophilic surface: 228.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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.