MMsINC Database Search


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MMsINC code: MMs01592040

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

s1c2c(nc1\C=C\c1cc(OCC)c(OCC(=O)N(C)C)cc1)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-4-25-18-13-15(9-11-17(18)26-14-21(24)23(2)3)10-12-20-22-16-7-5-6-8-19(16)27-20/h5-13H,4,14H2,1-3H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.485 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -4.64364	SlogP: 4.3324	Reactive groups: 0

Topological Properties
Globularity: 0.00572911	Sterimol/B1: 2.37797	Sterimol/B2: 2.42131	Sterimol/B3: 2.51372
Sterimol/B4: 10.6094	Sterimol/L: 21.3842

Surface and Volume Properties
Accessible surface: 703.332	Positive charged surface: 450.596	Negative charged surface: 252.736	Volume: 369.75
Hydrophobic surface: 598.641	Hydrophilic surface: 104.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.