MMsINC Database Search


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MMsINC code: MMs00943773

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H22N2O3S/c1-14-4-8-17(9-5-14)21-23-19(16(3)26-21)12-27(25)13-20(24)22-18-10-6-15(2)7-11-18/h4-11H,12-13H2,1-3H3,(H,22,24)/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0961 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -6.52986	SlogP: 4.42066	Reactive groups: 0

Topological Properties
Globularity: 0.0443462	Sterimol/B1: 2.30794	Sterimol/B2: 3.89189	Sterimol/B3: 3.91043
Sterimol/B4: 8.42655	Sterimol/L: 22.0675

Surface and Volume Properties
Accessible surface: 697.417	Positive charged surface: 426.481	Negative charged surface: 270.936	Volume: 367.25
Hydrophobic surface: 596.724	Hydrophilic surface: 100.693

Pharmacophoric Properties
Hydrogen bond donors: 1	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.