MMsINC Database Search


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MMsINC code: MMs00654849

Type: Neutral
Formula: C₂₁H₂₁NO₂S

SMILES:

s1cc(C(=O)NCCc2ccccc2OC)c(-c2ccccc2)c1C

InChI:

InChI=1/C21H21NO2S/c1-15-20(17-9-4-3-5-10-17)18(14-25-15)21(23)22-13-12-16-8-6-7-11-19(16)24-2/h3-11,14H,12-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5005 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -5.80428	SlogP: 4.70459	Reactive groups: 0

Topological Properties
Globularity: 0.115667	Sterimol/B1: 4.0647	Sterimol/B2: 4.77835	Sterimol/B3: 4.9622
Sterimol/B4: 7.35159	Sterimol/L: 16.5042

Surface and Volume Properties
Accessible surface: 631.901	Positive charged surface: 381.791	Negative charged surface: 250.11	Volume: 347.75
Hydrophobic surface: 602.716	Hydrophilic surface: 29.185

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.