MMsINC Database Search


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MMsINC code: MMs02427206

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

SCC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C11H13NO3S/c1-2-15-11(14)8-3-5-9(6-4-8)12-10(13)7-16/h3-6,16H,2,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6117 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -3.28437	SlogP: 1.7316	Reactive groups: 1

Topological Properties
Globularity: 0.0161399	Sterimol/B1: 2.73763	Sterimol/B2: 2.81098	Sterimol/B3: 3.0888
Sterimol/B4: 4.68004	Sterimol/L: 17.2131

Surface and Volume Properties
Accessible surface: 476.166	Positive charged surface: 296.247	Negative charged surface: 179.919	Volume: 220.625
Hydrophobic surface: 315.43	Hydrophilic surface: 160.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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.