MMsINC Database Search


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MMsINC code: MMs03911615

Type: Neutral
Formula: C₁₀H₁₃NO₂S

SMILES:

S(C)c1ccc(cc1)C(N)CC(O)=O

InChI:

InChI=1/C10H13NO2S/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2702 kcal/mol

Physical Properties
Molecular Weight: 211.285 g/mol	logS: -1.94896	SlogP: 1.9785	Reactive groups: 0

Topological Properties
Globularity: 0.0882705	Sterimol/B1: 2.457	Sterimol/B2: 2.91797	Sterimol/B3: 4.16891
Sterimol/B4: 5.06284	Sterimol/L: 14.3462

Surface and Volume Properties
Accessible surface: 417.87	Positive charged surface: 239.306	Negative charged surface: 178.564	Volume: 199.125
Hydrophobic surface: 233.102	Hydrophilic surface: 184.768

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