MMsINC Database Search


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MMsINC code: MMs00096984

Type: Neutral
Formula: C₁₁H₁₃NO₂S

SMILES:

S1CC(NC1c1cc(ccc1)C)C(O)=O

InChI:

InChI=1/C11H13NO2S/c1-7-3-2-4-8(5-7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2028 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.61659	SlogP: 1.87872	Reactive groups: 0

Topological Properties
Globularity: 0.0596207	Sterimol/B1: 2.60124	Sterimol/B2: 2.65924	Sterimol/B3: 3.94041
Sterimol/B4: 5.37433	Sterimol/L: 13.9741

Surface and Volume Properties
Accessible surface: 433.613	Positive charged surface: 255.495	Negative charged surface: 178.118	Volume: 208.75
Hydrophobic surface: 284.577	Hydrophilic surface: 149.036

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00096985
ASINEX-ZINC00240220