MMsINC Database Search


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MMsINC code: MMs02387535

Type: Neutral
Formula: C₁₀H₁₃NO₃S

SMILES:

S(=O)(CC(N)C(O)=O)c1cc(ccc1)C

InChI:

InChI=1/C10H13NO3S/c1-7-3-2-4-8(5-7)15(14)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(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)=52.422 kcal/mol

Physical Properties
Molecular Weight: 227.284 g/mol	logS: -1.83617	SlogP: 0.51452	Reactive groups: 0

Topological Properties
Globularity: 0.0730615	Sterimol/B1: 2.39604	Sterimol/B2: 3.17762	Sterimol/B3: 3.3237
Sterimol/B4: 5.75736	Sterimol/L: 12.5078

Surface and Volume Properties
Accessible surface: 437.824	Positive charged surface: 273.069	Negative charged surface: 164.755	Volume: 205.875
Hydrophobic surface: 255.118	Hydrophilic surface: 182.706

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.