MMsINC Database Search


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MMsINC code: MMs01273171

Type: Neutral
Formula: C₁₄H₁₅NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(cc2)C)C1c1occc1

InChI:

InChI=1/C14H15NO3S2/c1-11-4-6-12(7-5-11)20(16,17)15-8-10-19-14(15)13-3-2-9-18-13/h2-7,9,14H,8,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9288 kcal/mol

Physical Properties
Molecular Weight: 309.41 g/mol	logS: -4.31328	SlogP: 3.11982	Reactive groups: 0

Topological Properties
Globularity: 0.119897	Sterimol/B1: 3.04541	Sterimol/B2: 4.66547	Sterimol/B3: 4.84358
Sterimol/B4: 6.27279	Sterimol/L: 13.3914

Surface and Volume Properties
Accessible surface: 499.897	Positive charged surface: 271.797	Negative charged surface: 228.1	Volume: 270.25
Hydrophobic surface: 409.707	Hydrophilic surface: 90.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.