MMsINC Database Search


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MMsINC code: MMs03729228

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)CCC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-2-22-27(25,26)18-13-10-16(11-14-18)12-15-21(24)23-20-9-5-7-17-6-3-4-8-19(17)20/h3-11,13-14,22H,2,12,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3553 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.34133	SlogP: 3.70927	Reactive groups: 0

Topological Properties
Globularity: 0.0360627	Sterimol/B1: 2.56253	Sterimol/B2: 4.39087	Sterimol/B3: 5.66395
Sterimol/B4: 5.68072	Sterimol/L: 20.9367

Surface and Volume Properties
Accessible surface: 668.361	Positive charged surface: 377.684	Negative charged surface: 280.261	Volume: 360.25
Hydrophobic surface: 524.659	Hydrophilic surface: 143.702

Pharmacophoric Properties
Hydrogen bond donors: 2	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.