MMsINC Database Search


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MMsINC code: MMs00078418

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(CC(=O)N)C=1NC(=O)CC(C=1C#N)c1ccccc1OCC

InChI:

InChI=1/C16H17N3O3S/c1-2-22-13-6-4-3-5-10(13)11-7-15(21)19-16(12(11)8-17)23-9-14(18)20/h3-6,11H,2,7,9H2,1H3,(H2,18,20)(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6319 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -4.16012	SlogP: 1.64248	Reactive groups: 0

Topological Properties
Globularity: 0.10256	Sterimol/B1: 3.14094	Sterimol/B2: 3.71527	Sterimol/B3: 4.85757
Sterimol/B4: 6.9883	Sterimol/L: 16.9376

Surface and Volume Properties
Accessible surface: 568.863	Positive charged surface: 331.813	Negative charged surface: 237.051	Volume: 298.5
Hydrophobic surface: 291.471	Hydrophilic surface: 277.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.