MMsINC Database Search


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MMsINC code: MMs01271780

Type: Neutral
Formula: C₂₁H₂₁NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1Cc1ccccc1)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3141 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -5.48404	SlogP: 4.69501	Reactive groups: 0

Topological Properties
Globularity: 0.177934	Sterimol/B1: 2.48523	Sterimol/B2: 4.55611	Sterimol/B3: 6.07274
Sterimol/B4: 6.19357	Sterimol/L: 15.204

Surface and Volume Properties
Accessible surface: 579.66	Positive charged surface: 312.498	Negative charged surface: 267.161	Volume: 340.375
Hydrophobic surface: 531.097	Hydrophilic surface: 48.563

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.