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MMsINC code: MMs01415512

Type: Ionized
Formula: C₁₁H₁₁N₂O₂S-

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)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4894 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -3.18534	SlogP: 1.2025	Reactive groups: 0

Topological Properties
Globularity: 0.0644933	Sterimol/B1: 2.40833	Sterimol/B2: 2.44236	Sterimol/B3: 4.53261
Sterimol/B4: 5.56184	Sterimol/L: 14.3766

Surface and Volume Properties
Accessible surface: 440.577	Positive charged surface: 221.182	Negative charged surface: 219.395	Volume: 214.875
Hydrophobic surface: 269.498	Hydrophilic surface: 171.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01415511
ENAMINE-ZINC03394002