MMsINC Database Search


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MMsINC code: MMs00294566

Type: Neutral
Formula: C₁₂H₁₅NO₂S

SMILES:

S1CC(NC1C(C)c1ccccc1)C(O)=O

InChI:

InChI=1/C12H15NO2S/c1-8(9-5-3-2-4-6-9)11-13-10(7-16-11)12(14)15/h2-6,8,10-11,13H,7H2,1H3,(H,14,15)/t8-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.262 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -2.40591	SlogP: 1.9058	Reactive groups: 0

Topological Properties
Globularity: 0.132407	Sterimol/B1: 1.969	Sterimol/B2: 3.26392	Sterimol/B3: 4.45005
Sterimol/B4: 6.30492	Sterimol/L: 13.8988

Surface and Volume Properties
Accessible surface: 444.937	Positive charged surface: 271.464	Negative charged surface: 173.473	Volume: 227.875
Hydrophobic surface: 293.848	Hydrophilic surface: 151.089

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

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

MMs00294567
ASINEX-ZINC03913334