MMsINC Database Search


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MMsINC code: MMs00990745

Type: Ionized
Formula: C₁₁H₁₀NO₃S-

SMILES:

S1CC(NC(=O)C1c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C11H11NO3S/c13-10-9(7-4-2-1-3-5-7)16-6-8(12-10)11(14)15/h1-5,8-9H,6H2,(H,12,13)(H,14,15)/p-1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2774 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.92802	SlogP: -0.1953	Reactive groups: 0

Topological Properties
Globularity: 0.0888425	Sterimol/B1: 3.25924	Sterimol/B2: 3.38073	Sterimol/B3: 4.03257
Sterimol/B4: 4.151	Sterimol/L: 13.6837

Surface and Volume Properties
Accessible surface: 421.875	Positive charged surface: 209.688	Negative charged surface: 212.187	Volume: 207.375
Hydrophobic surface: 245.356	Hydrophilic surface: 176.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00990744
CHEMDIV-ZINC05135009