MMsINC Database Search


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MMsINC code: MMs01670875

Type: Neutral
Formula: C₁₃H₁₂N₂O₃S

SMILES:

s1ccc(C(=O)N)c1NC(=O)c1ccc(cc1)CO

InChI:

InChI=1/C13H12N2O3S/c14-11(17)10-5-6-19-13(10)15-12(18)9-3-1-8(7-16)2-4-9/h1-6,16H,7H2,(H2,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1769 kcal/mol

Physical Properties
Molecular Weight: 276.316 g/mol	logS: -3.34302	SlogP: 1.858	Reactive groups: 0

Topological Properties
Globularity: 0.00830254	Sterimol/B1: 2.13456	Sterimol/B2: 3.02921	Sterimol/B3: 3.29745
Sterimol/B4: 5.83813	Sterimol/L: 15.2933

Surface and Volume Properties
Accessible surface: 479.074	Positive charged surface: 262.526	Negative charged surface: 216.548	Volume: 240.625
Hydrophobic surface: 291.438	Hydrophilic surface: 187.636

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.