MMsINC Database Search


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MMsINC code: MMs00099237

Type: Neutral
Formula: C₁₃H₁₅NO₃S₂

SMILES:

s1cccc1S(=O)(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C13H15NO3S2/c1-17-12-6-4-11(5-7-12)8-9-14-19(15,16)13-3-2-10-18-13/h2-7,10,14H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8823 kcal/mol

Physical Properties
Molecular Weight: 297.399 g/mol	logS: -3.06762	SlogP: 2.27767	Reactive groups: 0

Topological Properties
Globularity: 0.071466	Sterimol/B1: 3.41719	Sterimol/B2: 3.48601	Sterimol/B3: 3.7881
Sterimol/B4: 6.01454	Sterimol/L: 14.9891

Surface and Volume Properties
Accessible surface: 524.695	Positive charged surface: 283.729	Negative charged surface: 240.966	Volume: 263.75
Hydrophobic surface: 430.132	Hydrophilic surface: 94.563

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.