MMsINC Database Search


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MMsINC code: MMs00400960

Type: Neutral
Formula: C₂₁H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NC(CC)C)c1cc(OC)c(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O5S/c1-6-16(3)22-21(24)14-23(17-9-12-19(27-4)20(13-17)28-5)29(25,26)18-10-7-15(2)8-11-18/h7-13,16H,6,14H2,1-5H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6793 kcal/mol

Physical Properties
Molecular Weight: 420.53 g/mol	logS: -4.72574	SlogP: 3.12222	Reactive groups: 0

Topological Properties
Globularity: 0.226565	Sterimol/B1: 2.54145	Sterimol/B2: 3.2128	Sterimol/B3: 6.97904
Sterimol/B4: 10.8809	Sterimol/L: 14.1552

Surface and Volume Properties
Accessible surface: 686.799	Positive charged surface: 475.193	Negative charged surface: 211.606	Volume: 400
Hydrophobic surface: 550.229	Hydrophilic surface: 136.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.