MMsINC Database Search


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MMsINC code: MMs03965723

Type: Neutral
Formula: C₁₁H₁₅NO₃S

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)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3248 kcal/mol

Physical Properties
Molecular Weight: 241.311 g/mol	logS: -1.81435	SlogP: 2.1316	Reactive groups: 0

Topological Properties
Globularity: 0.049996	Sterimol/B1: 2.16613	Sterimol/B2: 3.08439	Sterimol/B3: 3.64378
Sterimol/B4: 4.8305	Sterimol/L: 16.3744

Surface and Volume Properties
Accessible surface: 477.029	Positive charged surface: 276.732	Negative charged surface: 200.297	Volume: 225
Hydrophobic surface: 319.834	Hydrophilic surface: 157.195

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03965724
VITASM-ZINC04784846