MMsINC Database Search


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MMsINC code: MMs00829712

Type: Neutral
Formula: C₁₄H₁₂N₂O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(O)=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.312 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -3.42523	SlogP: 2.5106	Reactive groups: 0

Topological Properties
Globularity: 0.00998644	Sterimol/B1: 2.38588	Sterimol/B2: 2.78217	Sterimol/B3: 2.94133
Sterimol/B4: 5.01473	Sterimol/L: 18.1979

Surface and Volume Properties
Accessible surface: 527.389	Positive charged surface: 305.842	Negative charged surface: 221.548	Volume: 258.5
Hydrophobic surface: 340.718	Hydrophilic surface: 186.671

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00829713
CHEMDIV-ZINC00041276