MMsINC Database Search


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MMsINC code: MMs01415511

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S(C(C)c1[nH]c2c(n1)cccc2)CC(O)=O

InChI:

InChI=1/C11H12N2O2S/c1-7(16-6-10(14)15)11-12-8-4-2-3-5-9(8)13-11/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7809 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.92489	SlogP: 2.5372	Reactive groups: 0

Topological Properties
Globularity: 0.0942098	Sterimol/B1: 2.08574	Sterimol/B2: 2.32397	Sterimol/B3: 4.92352
Sterimol/B4: 5.01371	Sterimol/L: 15.2118

Surface and Volume Properties
Accessible surface: 453.927	Positive charged surface: 266.99	Negative charged surface: 186.937	Volume: 215.625
Hydrophobic surface: 263.638	Hydrophilic surface: 190.289

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01415512
ENAMINE-ZINC03394002