MMsINC Database Search


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MMsINC code: MMs00633599

Type: Neutral
Formula: C₁₆H₁₅N₃O₄S

SMILES:

S=C(Nc1cc(cc(c1)C(OC)=O)C(OC)=O)Nc1ncccc1

InChI:

InChI=1/C16H15N3O4S/c1-22-14(20)10-7-11(15(21)23-2)9-12(8-10)18-16(24)19-13-5-3-4-6-17-13/h3-9H,1-2H3,(H2,17,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.968 kcal/mol

Physical Properties
Molecular Weight: 345.379 g/mol	logS: -4.28527	SlogP: 2.4637	Reactive groups: 0

Topological Properties
Globularity: 0.0368839	Sterimol/B1: 1.969	Sterimol/B2: 2.66831	Sterimol/B3: 3.58994
Sterimol/B4: 9.50699	Sterimol/L: 17.6875

Surface and Volume Properties
Accessible surface: 603.513	Positive charged surface: 415.671	Negative charged surface: 187.842	Volume: 305.375
Hydrophobic surface: 430.068	Hydrophilic surface: 173.445

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