MMsINC Database Search


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MMsINC code: MMs01459593

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

s1c2c(nc1COC(=O)c1ccccc1OC)cccc2

InChI:

InChI=1/C16H13NO3S/c1-19-13-8-4-2-6-11(13)16(18)20-10-15-17-12-7-3-5-9-14(12)21-15/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9826 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.10182	SlogP: 3.9283	Reactive groups: 0

Topological Properties
Globularity: 0.0413275	Sterimol/B1: 2.55944	Sterimol/B2: 3.82256	Sterimol/B3: 4.07644
Sterimol/B4: 6.70657	Sterimol/L: 16.7013

Surface and Volume Properties
Accessible surface: 551.822	Positive charged surface: 329.093	Negative charged surface: 222.729	Volume: 274.75
Hydrophobic surface: 488.498	Hydrophilic surface: 63.324

Pharmacophoric Properties
Hydrogen bond donors: 0	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.