MMsINC Database Search


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MMsINC code: MMs00311345

Type: Neutral
Formula: C₁₂H₁₅NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccccc2)CC1

InChI:

InChI=1/C12H15NO4S/c14-12(8-17-11-4-2-1-3-5-11)13-10-6-7-18(15,16)9-10/h1-5,10H,6-9H2,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5815 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -2.06961	SlogP: 0.3687	Reactive groups: 0

Topological Properties
Globularity: 0.0373208	Sterimol/B1: 3.33846	Sterimol/B2: 3.42505	Sterimol/B3: 3.51101
Sterimol/B4: 4.20623	Sterimol/L: 16.0837

Surface and Volume Properties
Accessible surface: 497.017	Positive charged surface: 278.3	Negative charged surface: 218.717	Volume: 236.5
Hydrophobic surface: 365.285	Hydrophilic surface: 131.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.