MMsINC Database Search


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MMsINC code: MMs01344131

Type: Neutral
Formula: C₁₃H₁₂N₂O₃S

SMILES:

s1ccc(C(=O)N)c1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C13H12N2O3S/c1-18-9-4-2-3-8(7-9)12(17)15-13-10(11(14)16)5-6-19-13/h2-7H,1H3,(H2,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1894 kcal/mol

Physical Properties
Molecular Weight: 276.316 g/mol	logS: -3.62238	SlogP: 2.1079	Reactive groups: 0

Topological Properties
Globularity: 0.00320283	Sterimol/B1: 2.37386	Sterimol/B2: 2.37653	Sterimol/B3: 4.15801
Sterimol/B4: 4.77205	Sterimol/L: 15.6179

Surface and Volume Properties
Accessible surface: 482.105	Positive charged surface: 277.61	Negative charged surface: 204.495	Volume: 243.625
Hydrophobic surface: 344.294	Hydrophilic surface: 137.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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.