MMsINC Database Search


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MMsINC code: MMs02679015

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1c2ncccc2ccc1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H14N2O4S/c1-23-17(20)13-7-9-14(10-8-13)24(21,22)19-15-6-2-4-12-5-3-11-18-16(12)15/h2-11,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1052 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.01699	SlogP: 2.8222	Reactive groups: 0

Topological Properties
Globularity: 0.222474	Sterimol/B1: 2.73234	Sterimol/B2: 4.70515	Sterimol/B3: 5.09091
Sterimol/B4: 7.95343	Sterimol/L: 14.0983

Surface and Volume Properties
Accessible surface: 558.425	Positive charged surface: 335.639	Negative charged surface: 217.334	Volume: 298.5
Hydrophobic surface: 424.753	Hydrophilic surface: 133.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.