MMsINC Database Search


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MMsINC code: MMs02667699

Type: Neutral
Formula: C₁₅H₁₄N₂O₄S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(cc1)\C=C\C(O)=O

InChI:

InChI=1/C15H14N2O4S/c18-15(19)8-5-12-3-6-14(7-4-12)22(20,21)17-11-13-2-1-9-16-10-13/h1-10,17H,11H2,(H,18,19)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6651 kcal/mol

Physical Properties
Molecular Weight: 318.353 g/mol	logS: -2.20784	SlogP: 1.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0826005	Sterimol/B1: 2.17157	Sterimol/B2: 2.8233	Sterimol/B3: 4.60308
Sterimol/B4: 7.32099	Sterimol/L: 17.4754

Surface and Volume Properties
Accessible surface: 552.44	Positive charged surface: 300.036	Negative charged surface: 252.405	Volume: 281.375
Hydrophobic surface: 349.18	Hydrophilic surface: 203.26

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02667700
PUBCHEM-ZINC00381353