MMsINC Database Search


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MMsINC code: MMs01428904

Type: Neutral
Formula: C₁₄H₁₅NO₄S₂

SMILES:

s1cccc1S(=O)(=O)NCCc1cc2OCCOc2cc1

InChI:

InChI=1/C14H15NO4S2/c16-21(17,14-2-1-9-20-14)15-6-5-11-3-4-12-13(10-11)19-8-7-18-12/h1-4,9-10,15H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3543 kcal/mol

Physical Properties
Molecular Weight: 325.409 g/mol	logS: -3.26684	SlogP: 2.04027	Reactive groups: 0

Topological Properties
Globularity: 0.0678959	Sterimol/B1: 2.90473	Sterimol/B2: 3.2956	Sterimol/B3: 4.00667
Sterimol/B4: 6.74419	Sterimol/L: 14.9639

Surface and Volume Properties
Accessible surface: 545.21	Positive charged surface: 309.004	Negative charged surface: 236.206	Volume: 279.5
Hydrophobic surface: 440.113	Hydrophilic surface: 105.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.