MMsINC Database Search


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MMsINC code: MMs00486633

Type: Neutral
Formula: C₁₂H₁₅NO₃S

SMILES:

S(=O)(=O)(N1CC(=O)C1CC)c1ccc(cc1)C

InChI:

InChI=1/C12H15NO3S/c1-3-11-12(14)8-13(11)17(15,16)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7771 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -2.78153	SlogP: 1.34702	Reactive groups: 0

Topological Properties
Globularity: 0.114926	Sterimol/B1: 2.26203	Sterimol/B2: 3.80166	Sterimol/B3: 4.95482
Sterimol/B4: 5.89139	Sterimol/L: 13.455

Surface and Volume Properties
Accessible surface: 457.277	Positive charged surface: 221.249	Negative charged surface: 196.771	Volume: 232.375
Hydrophobic surface: 323.09	Hydrophilic surface: 134.187

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.