MMsINC Database Search


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MMsINC code: MMs00703220

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S(CC(=O)N)C=1NC(=O)CC(C=1C#N)c1cc(OCC)c(O)cc1

InChI:

InChI=1/C16H17N3O4S/c1-2-23-13-5-9(3-4-12(13)20)10-6-15(22)19-16(11(10)7-17)24-8-14(18)21/h3-5,10,20H,2,6,8H2,1H3,(H2,18,21)(H,19,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8251 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -3.79817	SlogP: 1.34808	Reactive groups: 0

Topological Properties
Globularity: 0.0969605	Sterimol/B1: 3.25029	Sterimol/B2: 4.5543	Sterimol/B3: 5.52256
Sterimol/B4: 5.59699	Sterimol/L: 17.5721

Surface and Volume Properties
Accessible surface: 587.936	Positive charged surface: 352.895	Negative charged surface: 235.041	Volume: 306.5
Hydrophobic surface: 257.896	Hydrophilic surface: 330.04

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.