MMsINC Database Search


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MMsINC code: MMs02464238

Type: Neutral
Formula: C₁₀H₁₃NO₃S

SMILES:

S(=O)(Cc1ccccc1)CC(N)C(O)=O

InChI:

InChI=1/C10H13NO3S/c11-9(10(12)13)7-15(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7512 kcal/mol

Physical Properties
Molecular Weight: 227.284 g/mol	logS: -1.30629	SlogP: 0.6136	Reactive groups: 0

Topological Properties
Globularity: 0.0629692	Sterimol/B1: 2.67513	Sterimol/B2: 3.53361	Sterimol/B3: 3.73995
Sterimol/B4: 3.79437	Sterimol/L: 14.3258

Surface and Volume Properties
Accessible surface: 441.263	Positive charged surface: 270.079	Negative charged surface: 171.183	Volume: 207.375
Hydrophobic surface: 268.641	Hydrophilic surface: 172.622

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.