MMsINC Database Search


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MMsINC code: MMs02638860

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S₂

SMILES:

S1c2cc(S(=O)(=O)N3CCC(CC3)C)ccc2NC1=O

InChI:

InChI=1/C13H16N2O3S2/c1-9-4-6-15(7-5-9)20(17,18)10-2-3-11-12(8-10)19-13(16)14-11/h2-3,8-9H,4-7H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2314 kcal/mol

Physical Properties
Molecular Weight: 312.414 g/mol	logS: -3.40039	SlogP: 2.7448	Reactive groups: 0

Topological Properties
Globularity: 0.0758281	Sterimol/B1: 2.53584	Sterimol/B2: 4.11144	Sterimol/B3: 4.1638
Sterimol/B4: 5.01545	Sterimol/L: 15.8806

Surface and Volume Properties
Accessible surface: 501.376	Positive charged surface: 286.67	Negative charged surface: 214.706	Volume: 266.875
Hydrophobic surface: 295.461	Hydrophilic surface: 205.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.