MMsINC Database Search


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MMsINC code: MMs01031293

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NC1CCCCC1Nc1cc(ccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O2S/c1-15-9-12-18(13-10-15)26(24,25)23-20-7-5-4-6-19(20)22-21-14-16(2)8-11-17(21)3/h8-14,19-20,22-23H,4-7H2,1-3H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2985 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -4.87789	SlogP: 4.31346	Reactive groups: 0

Topological Properties
Globularity: 0.128886	Sterimol/B1: 3.55956	Sterimol/B2: 4.67323	Sterimol/B3: 4.98002
Sterimol/B4: 5.69091	Sterimol/L: 17.8693

Surface and Volume Properties
Accessible surface: 638.609	Positive charged surface: 380.734	Negative charged surface: 257.875	Volume: 368.875
Hydrophobic surface: 565.274	Hydrophilic surface: 73.335

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.