MMsINC Database Search


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MMsINC code: MMs00316184

Type: Neutral
Formula: C₁₂H₁₅NO₃S

SMILES:

S1(=O)(=O)CC(NC(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C12H15NO3S/c1-9-2-4-10(5-3-9)12(14)13-11-6-7-17(15,16)8-11/h2-5,11H,6-8H2,1H3,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5885 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -2.46671	SlogP: 0.91192	Reactive groups: 0

Topological Properties
Globularity: 0.051917	Sterimol/B1: 3.11057	Sterimol/B2: 3.55558	Sterimol/B3: 3.6226
Sterimol/B4: 4.51421	Sterimol/L: 14.8996

Surface and Volume Properties
Accessible surface: 470.57	Positive charged surface: 255.05	Negative charged surface: 215.52	Volume: 228.875
Hydrophobic surface: 356.895	Hydrophilic surface: 113.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.