MMsINC Database Search


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MMsINC code: MMs00990742

Type: Neutral
Formula: C₁₁H₁₁NO₃S

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)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0172 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -2.66757	SlogP: 1.1394	Reactive groups: 0

Topological Properties
Globularity: 0.0836715	Sterimol/B1: 3.44345	Sterimol/B2: 3.74148	Sterimol/B3: 3.93741
Sterimol/B4: 4.31072	Sterimol/L: 14.0962

Surface and Volume Properties
Accessible surface: 423.885	Positive charged surface: 230.005	Negative charged surface: 193.88	Volume: 207.625
Hydrophobic surface: 245.276	Hydrophilic surface: 178.609

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

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Ions/Tautomers related molecules

MMs00990743
CHEMDIV-ZINC05135008