MMsINC Database Search


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MMsINC code: MMs01532350

Type: Neutral
Formula: C₁₃H₁₅NO₃S₂

SMILES:

s1cccc1S(=O)(=O)NCCOc1ccc(cc1)C

InChI:

InChI=1/C13H15NO3S2/c1-11-4-6-12(7-5-11)17-9-8-14-19(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)=40.1454 kcal/mol

Physical Properties
Molecular Weight: 297.399 g/mol	logS: -3.50651	SlogP: 2.41382	Reactive groups: 0

Topological Properties
Globularity: 0.0545664	Sterimol/B1: 3.61581	Sterimol/B2: 3.74227	Sterimol/B3: 4.44677
Sterimol/B4: 4.99053	Sterimol/L: 16.1155

Surface and Volume Properties
Accessible surface: 533.801	Positive charged surface: 273.189	Negative charged surface: 260.612	Volume: 263
Hydrophobic surface: 446.708	Hydrophilic surface: 87.093

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.