MMsINC Database Search


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MMsINC code: MMs00729227

Type: Neutral
Formula: C₂₀H₂₅NO₂S

SMILES:

S(CCOC)c1ccccc1C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C20H25NO2S/c1-16(12-13-17-8-4-3-5-9-17)21-20(22)18-10-6-7-11-19(18)24-15-14-23-2/h3-11,16H,12-15H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4638 kcal/mol

Physical Properties
Molecular Weight: 343.491 g/mol	logS: -5.0534	SlogP: 4.17617	Reactive groups: 0

Topological Properties
Globularity: 0.0678233	Sterimol/B1: 2.14502	Sterimol/B2: 2.40777	Sterimol/B3: 6.2515
Sterimol/B4: 7.71698	Sterimol/L: 20.6083

Surface and Volume Properties
Accessible surface: 655.781	Positive charged surface: 435.375	Negative charged surface: 220.406	Volume: 352.75
Hydrophobic surface: 583.313	Hydrophilic surface: 72.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.