MMsINC Database Search


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MMsINC code: MMs03965724

Type: Ionized
Formula: C₁₁H₁₄NO₃S-

SMILES:

s1cccc1CNC(=O)CC(CC(=O)[O-])C

InChI:

InChI=1/C11H15NO3S/c1-8(6-11(14)15)5-10(13)12-7-9-3-2-4-16-9/h2-4,8H,5-7H2,1H3,(H,12,13)(H,14,15)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.19329 kcal/mol

Physical Properties
Molecular Weight: 240.303 g/mol	logS: -2.0748	SlogP: 0.7969	Reactive groups: 0

Topological Properties
Globularity: 0.0724988	Sterimol/B1: 2.31475	Sterimol/B2: 2.89443	Sterimol/B3: 3.94696
Sterimol/B4: 4.74173	Sterimol/L: 15.336

Surface and Volume Properties
Accessible surface: 471.636	Positive charged surface: 243.286	Negative charged surface: 228.349	Volume: 225.5
Hydrophobic surface: 314.299	Hydrophilic surface: 157.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03965723
VITASM-ZINC04784846