MMsINC Database Search


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MMsINC code: MMs00289275

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S1CC(=O)N(CCc2ccccc2)C1c1ccc(cc1)C(=O)NCCOC

InChI:

InChI=1/C21H24N2O3S/c1-26-14-12-22-20(25)17-7-9-18(10-8-17)21-23(19(24)15-27-21)13-11-16-5-3-2-4-6-16/h2-10,21H,11-15H2,1H3,(H,22,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.35 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.56461	SlogP: 2.97497	Reactive groups: 0

Topological Properties
Globularity: 0.157613	Sterimol/B1: 2.21236	Sterimol/B2: 6.35306	Sterimol/B3: 7.16981
Sterimol/B4: 7.25317	Sterimol/L: 15.4997

Surface and Volume Properties
Accessible surface: 682.33	Positive charged surface: 444.163	Negative charged surface: 238.166	Volume: 370
Hydrophobic surface: 558.999	Hydrophilic surface: 123.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.