MMsINC Database Search


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MMsINC code: MMs02553497

Type: Neutral
Formula: C₁₄H₁₂N₂O₃S

SMILES:

S=C(Nc1cc(O)c(cc1)C(O)=O)Nc1ccccc1

InChI:

InChI=1/C14H12N2O3S/c17-12-8-10(6-7-11(12)13(18)19)16-14(20)15-9-4-2-1-3-5-9/h1-8,17H,(H,18,19)(H2,15,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.214 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -4.07614	SlogP: 2.8993	Reactive groups: 0

Topological Properties
Globularity: 0.0272777	Sterimol/B1: 2.3662	Sterimol/B2: 3.23109	Sterimol/B3: 3.29799
Sterimol/B4: 5.20243	Sterimol/L: 16.3525

Surface and Volume Properties
Accessible surface: 496.357	Positive charged surface: 278.85	Negative charged surface: 217.507	Volume: 253.875
Hydrophobic surface: 277.831	Hydrophilic surface: 218.526

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02553498
OTAVA-ZINC00031853