MMsINC Database Search


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MMsINC code: MMs01082223

Type: Neutral
Formula: C₁₉H₂₅NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CCCC)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H25NO2S/c1-5-6-7-17-8-10-18(11-9-17)20-23(21,22)19-15(3)12-14(2)13-16(19)4/h8-13,20H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5657 kcal/mol

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -5.86116	SlogP: 4.75523	Reactive groups: 0

Topological Properties
Globularity: 0.142304	Sterimol/B1: 3.49665	Sterimol/B2: 3.99775	Sterimol/B3: 5.97738
Sterimol/B4: 6.85158	Sterimol/L: 15.1199

Surface and Volume Properties
Accessible surface: 592.584	Positive charged surface: 366.581	Negative charged surface: 226.003	Volume: 331.75
Hydrophobic surface: 503.443	Hydrophilic surface: 89.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.