MMsINC Database Search


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MMsINC code: MMs00837019

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

s1c2c(CCCC2=O)c(C(OCC)=O)c1-n1cccc1

InChI:

InChI=1/C15H15NO3S/c1-2-19-15(18)12-10-6-5-7-11(17)13(10)20-14(12)16-8-3-4-9-16/h3-4,8-9H,2,5-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4528 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -2.94531	SlogP: 3.23447	Reactive groups: 0

Topological Properties
Globularity: 0.0666189	Sterimol/B1: 2.17502	Sterimol/B2: 2.2944	Sterimol/B3: 4.56486
Sterimol/B4: 9.03972	Sterimol/L: 13.13

Surface and Volume Properties
Accessible surface: 499.674	Positive charged surface: 269.617	Negative charged surface: 230.058	Volume: 264.125
Hydrophobic surface: 376.648	Hydrophilic surface: 123.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.