MMsINC Database Search


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MMsINC code: MMs00523968

Type: Neutral
Formula: C₁₉H₂₅NO₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc(C(C)C)c(OC)cc1C

InChI:

InChI=1/C19H25NO3S/c1-14(2)17-13-19(15(3)12-18(17)23-4)24(21,22)20-11-10-16-8-6-5-7-9-16/h5-9,12-14,20H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0332 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -4.45399	SlogP: 3.64799	Reactive groups: 0

Topological Properties
Globularity: 0.215857	Sterimol/B1: 2.14725	Sterimol/B2: 4.83451	Sterimol/B3: 4.98112
Sterimol/B4: 8.86639	Sterimol/L: 14.3965

Surface and Volume Properties
Accessible surface: 629.008	Positive charged surface: 398.811	Negative charged surface: 230.196	Volume: 341.875
Hydrophobic surface: 512.989	Hydrophilic surface: 116.019

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.