MMsINC Database Search


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MMsINC code: MMs01226678

Type: Neutral
Formula: C₁₄H₁₅NO₂S₂

SMILES:

s1cccc1S(=O)(=O)N1c2c(CCC1C)cccc2

InChI:

InChI=1/C14H15NO2S2/c1-11-8-9-12-5-2-3-6-13(12)15(11)19(16,17)14-7-4-10-18-14/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8181 kcal/mol

Physical Properties
Molecular Weight: 293.411 g/mol	logS: -3.80016	SlogP: 3.27807	Reactive groups: 0

Topological Properties
Globularity: 0.135542	Sterimol/B1: 2.45542	Sterimol/B2: 3.73573	Sterimol/B3: 3.77711
Sterimol/B4: 8.04509	Sterimol/L: 12.3055

Surface and Volume Properties
Accessible surface: 460.484	Positive charged surface: 237.629	Negative charged surface: 222.855	Volume: 258
Hydrophobic surface: 399.187	Hydrophilic surface: 61.297

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.