MMsINC Database Search


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MMsINC code: MMs01288311

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

s1c(ccc1S(=O)(=O)NCc1ccccc1)C

InChI:

InChI=1/C12H13NO2S2/c1-10-7-8-12(16-10)17(14,15)13-9-11-5-3-2-4-6-11/h2-8,13H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2669 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -3.26916	SlogP: 2.80142	Reactive groups: 0

Topological Properties
Globularity: 0.0874849	Sterimol/B1: 2.56716	Sterimol/B2: 2.61907	Sterimol/B3: 4.60985
Sterimol/B4: 6.17363	Sterimol/L: 14.9693

Surface and Volume Properties
Accessible surface: 483.4	Positive charged surface: 237.592	Negative charged surface: 245.808	Volume: 238.5
Hydrophobic surface: 397.15	Hydrophilic surface: 86.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.