MMsINC Database Search


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MMsINC code: MMs00115503

Type: Neutral
Formula: C₁₅H₁₉NO₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c(cc(OC)cc2)cc1

InChI:

InChI=1/C15H19NO3S/c1-4-16(5-2)20(17,18)15-9-7-12-10-14(19-3)8-6-13(12)11-15/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2543 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -3.88112	SlogP: 2.8789	Reactive groups: 0

Topological Properties
Globularity: 0.0651937	Sterimol/B1: 2.43845	Sterimol/B2: 2.56427	Sterimol/B3: 5.25333
Sterimol/B4: 6.75189	Sterimol/L: 16.1713

Surface and Volume Properties
Accessible surface: 508.868	Positive charged surface: 320.187	Negative charged surface: 180.061	Volume: 279.625
Hydrophobic surface: 403.979	Hydrophilic surface: 104.889

Pharmacophoric Properties
Hydrogen bond donors: 0	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.