MMsINC Database Search


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MMsINC code: MMs01692032

Type: Neutral
Formula: C₁₇H₁₃N₃O₅S

SMILES:

S(C)C=1NC(=O)c2c(nc(cc2C(OC)=O)-c2cc3OCOc3cc2)N=1

InChI:

InChI=1/C17H13N3O5S/c1-23-16(22)9-6-10(8-3-4-11-12(5-8)25-7-24-11)18-14-13(9)15(21)20-17(19-14)26-2/h3-6H,7H2,1-2H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.792 kcal/mol

Physical Properties
Molecular Weight: 371.373 g/mol	logS: -5.02442	SlogP: 2.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0160022	Sterimol/B1: 2.23979	Sterimol/B2: 2.35159	Sterimol/B3: 3.32081
Sterimol/B4: 12.2518	Sterimol/L: 15.0245

Surface and Volume Properties
Accessible surface: 595.781	Positive charged surface: 374.892	Negative charged surface: 214.936	Volume: 313.5
Hydrophobic surface: 366.038	Hydrophilic surface: 229.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.