MMsINC Database Search


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MMsINC code: MMs02103514

Type: Neutral
Formula: C₁₄H₁₂N₂O₄S

SMILES:

s1ccc(NC(=O)CNC(=O)c2ccccc2)c1C(O)=O

InChI:

InChI=1/C14H12N2O4S/c17-11(16-10-6-7-21-12(10)14(19)20)8-15-13(18)9-4-2-1-3-5-9/h1-7H,8H2,(H,15,18)(H,16,17)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5111 kcal/mol

Physical Properties
Molecular Weight: 304.326 g/mol	logS: -3.30351	SlogP: 1.8148	Reactive groups: 0

Topological Properties
Globularity: 0.00307272	Sterimol/B1: 2.26339	Sterimol/B2: 2.51575	Sterimol/B3: 4.34808
Sterimol/B4: 4.92274	Sterimol/L: 17.0226

Surface and Volume Properties
Accessible surface: 525.058	Positive charged surface: 259.507	Negative charged surface: 265.551	Volume: 263
Hydrophobic surface: 351.732	Hydrophilic surface: 173.326

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02103515
KEYORGANICS-ZINC01396628