MMsINC Database Search


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MMsINC code: MMs03210784

Type: Ionized
Formula: C₁₁H₁₂NO₃S-

SMILES:

SC(C(=O)NC(C(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C11H13NO3S/c1-7(16)10(13)12-9(11(14)15)8-5-3-2-4-6-8/h2-7,9,16H,1H3,(H,12,13)(H,14,15)/p-1/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8565 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -3.10297	SlogP: 0.0076	Reactive groups: 1

Topological Properties
Globularity: 0.194809	Sterimol/B1: 2.95725	Sterimol/B2: 3.42031	Sterimol/B3: 4.29929
Sterimol/B4: 6.07341	Sterimol/L: 12.2023

Surface and Volume Properties
Accessible surface: 443.454	Positive charged surface: 223.452	Negative charged surface: 220.002	Volume: 218.75
Hydrophobic surface: 265.295	Hydrophilic surface: 178.159

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:

MMs03210783
PUBCHEM-ZINC05138782