MMsINC Database Search


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MMsINC code: MMs03210707

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8566 kcal/mol

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

Topological Properties
Globularity: 0.19492	Sterimol/B1: 2.95529	Sterimol/B2: 3.42868	Sterimol/B3: 4.30111
Sterimol/B4: 6.07342	Sterimol/L: 12.198

Surface and Volume Properties
Accessible surface: 443.226	Positive charged surface: 220.913	Negative charged surface: 222.314	Volume: 219
Hydrophobic surface: 263.529	Hydrophilic surface: 179.697

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:

MMs03210706
PUBCHEM-ZINC05138710