MMsINC Database Search


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MMsINC code: MMs00010054

Type: Neutral
Formula: C₁₂H₁₅NO₃S

SMILES:

S(CCC(NC(=O)c1ccccc1)C(O)=O)C

InChI:

InChI=1/C12H15NO3S/c1-17-8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9637 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -2.7205	SlogP: 1.6227	Reactive groups: 0

Topological Properties
Globularity: 0.100666	Sterimol/B1: 2.0747	Sterimol/B2: 3.11851	Sterimol/B3: 3.88855
Sterimol/B4: 8.95168	Sterimol/L: 13.4115

Surface and Volume Properties
Accessible surface: 489.54	Positive charged surface: 267.883	Negative charged surface: 221.658	Volume: 238.875
Hydrophobic surface: 332.882	Hydrophilic surface: 156.658

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

MMs00010055
ACROSORGANICS-ZINC01640309