MMsINC Database Search


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MMsINC code: MMs02247297

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

S1(=O)(=O)N(CCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C11H13NO3S/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)16(12,14)15/h4-7H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4194 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.87067	SlogP: 1.6312	Reactive groups: 0

Topological Properties
Globularity: 0.0694737	Sterimol/B1: 2.25307	Sterimol/B2: 3.71039	Sterimol/B3: 4.31957
Sterimol/B4: 4.52423	Sterimol/L: 14.3635

Surface and Volume Properties
Accessible surface: 433.018	Positive charged surface: 240.842	Negative charged surface: 192.176	Volume: 212.625
Hydrophobic surface: 309.48	Hydrophilic surface: 123.538

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.