MMsINC Database Search


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MMsINC code: MMs00462247

Type: Neutral
Formula: C₁₂H₁₅NO₃S

SMILES:

S1CC(NC(OCc2ccccc2)=O)C(O)C1

InChI:

InChI=1/C12H15NO3S/c14-11-8-17-7-10(11)13-12(15)16-6-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,13,15)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2914 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -2.54601	SlogP: 1.6555	Reactive groups: 0

Topological Properties
Globularity: 0.0543928	Sterimol/B1: 2.34229	Sterimol/B2: 3.68717	Sterimol/B3: 4.12683
Sterimol/B4: 4.20923	Sterimol/L: 15.5289

Surface and Volume Properties
Accessible surface: 491.676	Positive charged surface: 306.322	Negative charged surface: 185.354	Volume: 236.75
Hydrophobic surface: 334.816	Hydrophilic surface: 156.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.