MMsINC Database Search


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MMsINC code: MMs02707045

Type: Neutral
Formula: C₁₅H₁₇NO₂S₂

SMILES:

S(C)c1ccc(S(=O)(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C15H17NO2S2/c1-19-14-7-9-15(10-8-14)20(17,18)16-12-11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5293 kcal/mol

Physical Properties
Molecular Weight: 307.438 g/mol	logS: -4.07363	SlogP: 2.92947	Reactive groups: 0

Topological Properties
Globularity: 0.0983122	Sterimol/B1: 2.30581	Sterimol/B2: 3.71757	Sterimol/B3: 3.91781
Sterimol/B4: 8.76099	Sterimol/L: 14.3123

Surface and Volume Properties
Accessible surface: 545.123	Positive charged surface: 275.998	Negative charged surface: 269.125	Volume: 285.625
Hydrophobic surface: 419.361	Hydrophilic surface: 125.762

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.