MMsINC Database Search


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MMsINC code: MMs02464232

Type: Neutral
Formula: C₁₁H₁₅NO₄S

SMILES:

S(=O)(Cc1ccc(OC)cc1)CC(N)C(O)=O

InChI:

InChI=1/C11H15NO4S/c1-16-9-4-2-8(3-5-9)6-17(15)7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7962 kcal/mol

Physical Properties
Molecular Weight: 257.31 g/mol	logS: -1.35667	SlogP: 0.6222	Reactive groups: 0

Topological Properties
Globularity: 0.0529522	Sterimol/B1: 2.65012	Sterimol/B2: 2.97694	Sterimol/B3: 4.10938
Sterimol/B4: 4.51183	Sterimol/L: 16.3867

Surface and Volume Properties
Accessible surface: 481.345	Positive charged surface: 330.114	Negative charged surface: 151.231	Volume: 229.125
Hydrophobic surface: 313.412	Hydrophilic surface: 167.933

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.