MMsINC Database Search


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MMsINC code: MMs00841182

Type: Neutral
Formula: C₁₄H₁₅NO₃S₂

SMILES:

s1cccc1S(=O)(=O)CCC(=O)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7417 kcal/mol

Physical Properties
Molecular Weight: 309.41 g/mol	logS: -3.5294	SlogP: 2.85902	Reactive groups: 0

Topological Properties
Globularity: 0.0372808	Sterimol/B1: 2.28282	Sterimol/B2: 2.9628	Sterimol/B3: 4.17583
Sterimol/B4: 6.77818	Sterimol/L: 16.6387

Surface and Volume Properties
Accessible surface: 539.411	Positive charged surface: 264.616	Negative charged surface: 274.796	Volume: 273.125
Hydrophobic surface: 447.254	Hydrophilic surface: 92.157

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.