MMsINC Database Search


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MMsINC code: MMs00605127

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

S=C(N1CCCC1)c1cc(OC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C19H21NO2S/c1-21-18-13-16(19(23)20-11-5-6-12-20)9-10-17(18)22-14-15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.47 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -5.31796	SlogP: 4.3119	Reactive groups: 0

Topological Properties
Globularity: 0.053252	Sterimol/B1: 2.24357	Sterimol/B2: 3.065	Sterimol/B3: 4.32254
Sterimol/B4: 8.52647	Sterimol/L: 18.072

Surface and Volume Properties
Accessible surface: 606.709	Positive charged surface: 398.735	Negative charged surface: 207.973	Volume: 324.25
Hydrophobic surface: 530.308	Hydrophilic surface: 76.401

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.