MMsINC Database Search


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MMsINC code: MMs00428432

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S(CC(=O)NC(C(=O)C)c1ccccc1)C=1NC(=O)C=C(OC)N=1

InChI:

InChI=1/C16H17N3O4S/c1-10(20)15(11-6-4-3-5-7-11)17-13(22)9-24-16-18-12(21)8-14(19-16)23-2/h3-8,15H,9H2,1-2H3,(H,17,22)(H,18,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9788 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -4.36924	SlogP: 1.2352	Reactive groups: 0

Topological Properties
Globularity: 0.0526187	Sterimol/B1: 2.24703	Sterimol/B2: 2.73353	Sterimol/B3: 4.77923
Sterimol/B4: 7.84595	Sterimol/L: 16.8598

Surface and Volume Properties
Accessible surface: 600.303	Positive charged surface: 348.843	Negative charged surface: 251.46	Volume: 311.25
Hydrophobic surface: 390.071	Hydrophilic surface: 210.232

Pharmacophoric Properties
Hydrogen bond donors: 2	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.