MMsINC Database Search


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MMsINC code: MMs00273114

Type: Neutral
Formula: C₁₅H₁₃N₃O₄S

SMILES:

S1(=O)(=O)N=C(NCCOC(=O)c2cccnc2)c2c1cccc2

InChI:

InChI=1/C15H13N3O4S/c19-15(11-4-3-7-16-10-11)22-9-8-17-14-12-5-1-2-6-13(12)23(20,21)18-14/h1-7,10H,8-9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4364 kcal/mol

Physical Properties
Molecular Weight: 331.352 g/mol	logS: -2.94516	SlogP: 0.9771	Reactive groups: 0

Topological Properties
Globularity: 0.0659192	Sterimol/B1: 2.12127	Sterimol/B2: 2.34104	Sterimol/B3: 5.54994
Sterimol/B4: 7.15706	Sterimol/L: 16.1724

Surface and Volume Properties
Accessible surface: 564.481	Positive charged surface: 324.262	Negative charged surface: 240.219	Volume: 283.25
Hydrophobic surface: 397.861	Hydrophilic surface: 166.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.