MMsINC Database Search


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MMsINC code: MMs00482856

Type: Neutral
Formula: C₁₁H₁₅NO₃S

SMILES:

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

InChI:

InChI=1/C11H15NO3S/c1-15-9-4-2-8(3-5-9)6-16-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5063 kcal/mol

Physical Properties
Molecular Weight: 241.311 g/mol	logS: -2.0879	SlogP: 1.6067	Reactive groups: 0

Topological Properties
Globularity: 0.0532913	Sterimol/B1: 2.7383	Sterimol/B2: 2.929	Sterimol/B3: 4.10309
Sterimol/B4: 4.56332	Sterimol/L: 16.3764

Surface and Volume Properties
Accessible surface: 482.469	Positive charged surface: 328.538	Negative charged surface: 153.931	Volume: 227.125
Hydrophobic surface: 297.895	Hydrophilic surface: 184.574

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.