MMsINC Database Search


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MMsINC code: MMs01344750

Type: Neutral
Formula: C₁₅H₁₁NO₃S

SMILES:

s1c2c(nc1COC(=O)c1ccccc1O)cccc2

InChI:

InChI=1/C15H11NO3S/c17-12-7-3-1-5-10(12)15(18)19-9-14-16-11-6-2-4-8-13(11)20-14/h1-8,17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3315 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -3.68949	SlogP: 3.6253	Reactive groups: 0

Topological Properties
Globularity: 0.0484031	Sterimol/B1: 2.53005	Sterimol/B2: 3.73671	Sterimol/B3: 4.0996
Sterimol/B4: 6.2104	Sterimol/L: 16.3264

Surface and Volume Properties
Accessible surface: 515.633	Positive charged surface: 275.259	Negative charged surface: 240.374	Volume: 253.75
Hydrophobic surface: 412.197	Hydrophilic surface: 103.436

Pharmacophoric Properties
Hydrogen bond donors: 1	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.